smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H](CO)N1C(=O)c2ccccc2C1=O ZINC000000040262 344062411 /nfs/dbraw/zinc/06/24/11/344062411.db2.gz YGXWHPPQGGKVMF-MRVPVSSYSA-N -1 0 235.195 -0.272 10 0 BBAERM NC(=O)C[C@H](NC(=O)c1cccs1)C(=O)[O-] ZINC000000414550 181245535 /nfs/dbraw/zinc/24/55/35/181245535.db2.gz LPUQDUXMSSZZBD-YFKPBYRVSA-N -1 0 242.256 -0.194 10 0 BBAERM NC(=O)C[C@@H](NC(=O)c1cccs1)C(=O)[O-] ZINC000000414551 181243222 /nfs/dbraw/zinc/24/32/22/181243222.db2.gz LPUQDUXMSSZZBD-RXMQYKEDSA-N -1 0 242.256 -0.194 10 0 BBAERM [NH3+][C@@H](CC1(C(=O)[O-])C=CC(O)C=C1)C(=O)[O-] ZINC000000895400 560178780 /nfs/dbraw/zinc/17/87/80/560178780.db2.gz MIEILDYWGANZNH-DSQUFTABSA-N -1 0 227.216 -0.654 10 0 in-vitro,metabolite BBAERM O=C([O-])c1cc(=O)c2c([nH]1)[C@@H](O)[C@@H](O)C=C2 ZINC000000895542 560178730 /nfs/dbraw/zinc/17/87/30/560178730.db2.gz LLAWHKBFIBTIBH-RCOVLWMOSA-N -1 0 223.184 -0.506 10 0 in-vitro BBAERM O=C([O-])c1cc(=O)c2c([nH]1)[C@@H](O)[C@H](O)C=C2 ZINC000000895544 560178742 /nfs/dbraw/zinc/17/87/42/560178742.db2.gz LLAWHKBFIBTIBH-MUWHJKNJSA-N -1 0 223.184 -0.506 10 0 in-vitro BBAERM O=C([O-])c1cc(=O)c2c([nH]1)[C@H](O)[C@@H](O)C=C2 ZINC000000895546 560178758 /nfs/dbraw/zinc/17/87/58/560178758.db2.gz LLAWHKBFIBTIBH-IMTBSYHQSA-N -1 0 223.184 -0.506 10 0 in-vitro BBAERM O=C([O-])c1cc(=O)c2c([nH]1)[C@H](O)[C@H](O)C=C2 ZINC000000895547 560178789 /nfs/dbraw/zinc/17/87/89/560178789.db2.gz LLAWHKBFIBTIBH-HZGVNTEJSA-N -1 0 223.184 -0.506 10 0 in-vitro BBAERM [NH3+][C@@H](Cc1cc(=O)oc(C(=O)[O-])c1)C(=O)[O-] ZINC000000895994 181554202 /nfs/dbraw/zinc/55/42/02/181554202.db2.gz KQZBVNZAEQASKU-YFKPBYRVSA-N -1 0 227.172 -0.708 10 0 in-vitro BBAERM [NH3+][C@@H](Cc1ccc(C(=O)[O-])oc1=O)C(=O)[O-] ZINC000000895996 181553886 /nfs/dbraw/zinc/55/38/86/181553886.db2.gz GHFJNBYZGVNAOV-YFKPBYRVSA-N -1 0 227.172 -0.708 10 0 in-vitro BBAERM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000000988782 383885371 /nfs/dbraw/zinc/88/53/71/383885371.db2.gz KXETVEDTUWAYHA-YUWMTVOPSA-N -1 0 221.212 -0.122 10 0 BBAERM [NH3+]CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000001529649 181385948 /nfs/dbraw/zinc/38/59/48/181385948.db2.gz VWXQFHJBQHTHMK-LURJTMIESA-N -1 0 232.236 -0.841 10 0 endogenous,in-man BBAERM CC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000001529941 560181182 /nfs/dbraw/zinc/18/11/82/560181182.db2.gz KYVLWJXMCBZDRL-BQBZGAKWSA-N -1 0 232.236 -0.842 10 0 in-vitro BBAERM [NH3+][C@H](CCOC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000001530265 560181308 /nfs/dbraw/zinc/18/13/08/560181308.db2.gz GNISQJGXJIDKDJ-RXMQYKEDSA-N -1 0 219.193 -0.804 10 0 in-vitro BBAERM C[C@@H](O)CSCCS(=O)(=O)[O-] ZINC000001532280 560181708 /nfs/dbraw/zinc/18/17/08/560181708.db2.gz QWNJCCLFGYAGRK-RXMQYKEDSA-N -1 0 200.281 -0.012 10 0 in-vitro BBAERM C[C@H](O)CSCCS(=O)(=O)[O-] ZINC000001532282 560181723 /nfs/dbraw/zinc/18/17/23/560181723.db2.gz QWNJCCLFGYAGRK-YFKPBYRVSA-N -1 0 200.281 -0.012 10 0 in-vitro BBAERM Nc1nc2c(c(=O)[nH]1)C[C@H](C(=O)[O-])CC2 ZINC000001596729 356987782 /nfs/dbraw/zinc/98/77/82/356987782.db2.gz QAOJEJCLYKVKFM-SCSAIBSYSA-N -1 0 209.205 -0.458 10 0 BBAERM [NH3+][C@@H](CCC(=O)NCCCC(=O)[O-])C(=O)[O-] ZINC000001611161 571680840 /nfs/dbraw/zinc/68/08/40/571680840.db2.gz MKYPKZSGLSOGLL-LURJTMIESA-N -1 0 232.236 -0.841 10 0 endogenous,in-man BBAERM C[C@H](CNC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000001617796 560182979 /nfs/dbraw/zinc/18/29/79/560182979.db2.gz FFJJSWCEJRPJEI-RITPCOANSA-N -1 0 232.236 -0.985 10 0 biogenic,in-vitro BBAERM COc1ccc(-n2[n-]c(=O)n(C)c2=O)cc1 ZINC000001652592 353122982 /nfs/dbraw/zinc/12/29/82/353122982.db2.gz REAUDWVVLFSJDF-UHFFFAOYSA-N -1 0 221.216 -0.127 10 0 BBAERM CCOC(=O)C(C(=O)OCC)=C([O-])COC ZINC000001762260 170185605 /nfs/dbraw/zinc/18/56/05/170185605.db2.gz BEEPQAUPBMXWGQ-UHFFFAOYSA-N -1 0 232.232 -0.056 10 0 BBAERM O=C([O-])CC[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000001888743 182452186 /nfs/dbraw/zinc/45/21/86/182452186.db2.gz QLROSWPKSBORFJ-RQJHMYQMSA-N -1 0 244.247 -0.827 10 0 endogenous,in-man BBAERM C[C@@H](CC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-] ZINC000002015807 175644966 /nfs/dbraw/zinc/64/49/66/175644966.db2.gz QAGUPZKZTPZYRU-WHFBIAKZSA-N -1 0 207.251 -0.005 10 0 BBAERM C[C@H](CC(=O)[O-])SC[C@@H]([NH3+])C(=O)[O-] ZINC000002015810 176603164 /nfs/dbraw/zinc/60/31/64/176603164.db2.gz QAGUPZKZTPZYRU-RFZPGFLSSA-N -1 0 207.251 -0.005 10 0 BBAERM CC(=O)NCCC[C@H](NC(C)=O)C(=O)[O-] ZINC000002015965 384508339 /nfs/dbraw/zinc/50/83/39/384508339.db2.gz XUYANFPPYJSBPU-QMMMGPOBSA-N -1 0 216.237 -0.508 10 0 world BBAERM Nc1nc2c(c(=O)[nH]1)C[C@@H](C(=O)[O-])CC2 ZINC000002042609 360478766 /nfs/dbraw/zinc/47/87/66/360478766.db2.gz QAOJEJCLYKVKFM-BYPYZUCNSA-N -1 0 209.205 -0.458 10 0 BBAERM [NH3+][C@H](COP(=O)([O-])[O-])Cc1c[nH]cn1 ZINC000002042976 342715287 /nfs/dbraw/zinc/71/52/87/342715287.db2.gz CWNDERHTHMWBSI-YFKPBYRVSA-N -1 0 221.153 -0.611 10 0 in-vivo,metabolite BBAERM Cc1onc(C(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-] ZINC000002047740 180553124 /nfs/dbraw/zinc/55/31/24/180553124.db2.gz JDNMYUBSFDGCSX-YFKPBYRVSA-N -1 0 214.177 -0.364 10 0 in-vitro BBAERM O=C([O-])CCCC(=O)N1CCN(CCO)CC1 ZINC000002457183 388731592 /nfs/dbraw/zinc/73/15/92/388731592.db2.gz ITRNAFIVHFARBP-UHFFFAOYSA-N -1 0 244.291 -0.622 10 0 BBAERM COCCOCCOS(=O)(=O)[O-] ZINC000002510887 174359199 /nfs/dbraw/zinc/35/91/99/174359199.db2.gz UBVJCUOIVMEVCX-UHFFFAOYSA-N -1 0 200.212 -0.531 10 0 BBAERM CC(C)[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000002516115 342722290 /nfs/dbraw/zinc/72/22/90/342722290.db2.gz AQAKHZVPOOGUCK-XPUUQOCRSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM Cc1onc(OCC(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-] ZINC000002562328 180553076 /nfs/dbraw/zinc/55/30/76/180553076.db2.gz OKLRJJIBPYTEDZ-LURJTMIESA-N -1 0 244.203 -0.599 10 0 in-vitro BBAERM CC(=O)N[C@@H](CSC[C@@H](C)O)C(=O)[O-] ZINC000002585432 188101294 /nfs/dbraw/zinc/10/12/94/188101294.db2.gz FGOZBZPHEMIBIQ-VDTYLAMSSA-N -1 0 221.278 -0.310 10 0 BBAERM CC(=O)N[C@@H](CSCCCO)C(=O)[O-] ZINC000002585433 342726019 /nfs/dbraw/zinc/72/60/19/342726019.db2.gz FMWPQZPFBAHHMB-ZETCQYMHSA-N -1 0 221.278 -0.309 10 0 in-vitro BBAERM NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O ZINC000002635826 181248257 /nfs/dbraw/zinc/24/82/57/181248257.db2.gz AWEBXVWWCOWPQP-UHFFFAOYSA-N -1 0 247.210 -0.420 10 0 BBAERM CNC([O-])=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000003160583 173321550 /nfs/dbraw/zinc/32/15/50/173321550.db2.gz BWVBBQDXOCGUJF-UHFFFAOYSA-N -1 0 213.193 -0.974 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1ccncc1)C(=O)[O-] ZINC000003160645 177013759 /nfs/dbraw/zinc/01/37/59/177013759.db2.gz HRMLYSKMDKMVAM-XPUUQOCRSA-N -1 0 224.216 -0.355 10 0 BBAERM C[C@@H](O)[C@H](NC(=O)c1ccncc1)C(=O)[O-] ZINC000003160646 175996665 /nfs/dbraw/zinc/99/66/65/175996665.db2.gz HRMLYSKMDKMVAM-SVRRBLITSA-N -1 0 224.216 -0.355 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1ccncc1)C(=O)[O-] ZINC000003160647 177007764 /nfs/dbraw/zinc/00/77/64/177007764.db2.gz HRMLYSKMDKMVAM-POYBYMJQSA-N -1 0 224.216 -0.355 10 0 BBAERM C[C@@H](O)[C@@H](NC(=O)c1ccncc1)C(=O)[O-] ZINC000003160648 175993589 /nfs/dbraw/zinc/99/35/89/175993589.db2.gz HRMLYSKMDKMVAM-HTRCEHHLSA-N -1 0 224.216 -0.355 10 0 BBAERM CC[C@@H](SC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000003647398 170950289 /nfs/dbraw/zinc/95/02/89/170950289.db2.gz WDHAZHCPBXWWHA-RFZPGFLSSA-N -1 0 207.251 -0.005 10 0 BBAERM [NH3+][C@H](CC1(C(=O)[O-])C=CC(O)C=C1)C(=O)[O-] ZINC000003649870 560189189 /nfs/dbraw/zinc/18/91/89/560189189.db2.gz MIEILDYWGANZNH-PRZNWYJVSA-N -1 0 227.216 -0.654 10 0 in-vitro,metabolite BBAERM CC[C@H]([NH2+][C@@H](CCC(N)=O)C(=O)[O-])C(=O)[O-] ZINC000003650149 342735837 /nfs/dbraw/zinc/73/58/37/342735837.db2.gz LGDYPMBAVODMSA-WDSKDSINSA-N -1 0 232.236 -0.842 10 0 BBAERM CC(=O)N[C@@H](Cc1cncn1C)C(=O)[O-] ZINC000003650383 188336347 /nfs/dbraw/zinc/33/63/47/188336347.db2.gz FKTXRTPBUWLETL-QMMMGPOBSA-N -1 0 211.221 -0.448 10 0 in-vitro BBAERM COCC(=O)N1C[C@H](OC)C[C@H]1C(=O)[O-] ZINC000003839547 174045450 /nfs/dbraw/zinc/04/54/50/174045450.db2.gz JQPKRNQCZZBFCT-RQJHMYQMSA-N -1 0 217.221 -0.667 10 0 BBAERM C=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@H]1[NH3+])C(=O)[O-] ZINC000003869294 188269486 /nfs/dbraw/zinc/26/94/86/188269486.db2.gz OIUJHGOLFKDBSU-HTQZYQBOSA-N -1 0 225.200 -0.122 10 0 in-vitro,metabolite BBAERM [NH3+][C@@H](COP(=O)([O-])[O-])Cc1c[nH]cn1 ZINC000003870047 560190573 /nfs/dbraw/zinc/19/05/73/560190573.db2.gz CWNDERHTHMWBSI-RXMQYKEDSA-N -1 0 221.153 -0.611 10 0 in-vitro BBAERM [NH3+]CCC[C@@H](NC(=O)CCC(=O)[O-])C(=O)[O-] ZINC000003870103 181385055 /nfs/dbraw/zinc/38/50/55/181385055.db2.gz VWXQFHJBQHTHMK-ZCFIWIBFSA-N -1 0 232.236 -0.841 10 0 in-vivo BBAERM Cc1oc([C@@H](O)[C@H](O)[C@H](O)CO)cc1C(=O)[O-] ZINC000004206966 342744345 /nfs/dbraw/zinc/74/43/45/342744345.db2.gz QCJQVLKXEYQMLF-FTLITQJKSA-N -1 0 246.215 -0.966 10 0 BBAERM Cc1oc([C@@H](O)[C@@H](O)[C@H](O)CO)cc1C(=O)[O-] ZINC000004206970 342744338 /nfs/dbraw/zinc/74/43/38/342744338.db2.gz QCJQVLKXEYQMLF-BWVDBABLSA-N -1 0 246.215 -0.966 10 0 BBAERM CC(=O)NCCC[C@@H](NC(C)=O)C(=O)[O-] ZINC000004212161 188097169 /nfs/dbraw/zinc/09/71/69/188097169.db2.gz XUYANFPPYJSBPU-MRVPVSSYSA-N -1 0 216.237 -0.508 10 0 world BBAERM Cc1onc(OCC(=O)[O-])c1C[C@@H]([NH3+])C(=O)[O-] ZINC000004293721 342746273 /nfs/dbraw/zinc/74/62/73/342746273.db2.gz OKLRJJIBPYTEDZ-ZCFIWIBFSA-N -1 0 244.203 -0.599 10 0 in-vitro BBAERM CC(C)C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000004533963 571687160 /nfs/dbraw/zinc/68/71/60/571687160.db2.gz IYJILWQAFPUBHP-NKWVEPMBSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CC(C)C[C@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000004533964 187246874 /nfs/dbraw/zinc/24/68/74/187246874.db2.gz IYJILWQAFPUBHP-RQJHMYQMSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CC(C)C[C@@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000004533965 571687076 /nfs/dbraw/zinc/68/70/76/571687076.db2.gz IYJILWQAFPUBHP-RNFRBKRXSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004556701 571687123 /nfs/dbraw/zinc/68/71/23/571687123.db2.gz DVCSNHXRZUVYAM-RQJHMYQMSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004556702 571687140 /nfs/dbraw/zinc/68/71/40/571687140.db2.gz DVCSNHXRZUVYAM-NKWVEPMBSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004556703 571687189 /nfs/dbraw/zinc/68/71/89/571687189.db2.gz DVCSNHXRZUVYAM-RNFRBKRXSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM O=C([O-])/C=C/C(=O)N1CCC2(CC1)OCCO2 ZINC000004661267 343937168 /nfs/dbraw/zinc/93/71/68/343937168.db2.gz RQGVIVIWGBXOOI-OWOJBTEDSA-N -1 0 241.243 -0.007 10 0 BBAERM [NH3+]CCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000005112958 181372599 /nfs/dbraw/zinc/37/25/99/181372599.db2.gz CQCYYMGLQMYXMR-LURJTMIESA-N -1 0 232.236 -0.841 10 0 BBAERM Nc1nc2ncn(CCC(=O)[O-])c2c(=O)[nH]1 ZINC000005117718 181777967 /nfs/dbraw/zinc/77/79/67/181777967.db2.gz ZGZWMFXNXFNBOT-UHFFFAOYSA-N -1 0 223.192 -0.824 10 0 BBAERM CNS(=O)(=O)c1ccc(N)c(C(=O)[O-])c1 ZINC000005140950 384101151 /nfs/dbraw/zinc/10/11/51/384101151.db2.gz QXUKFVKOZBAWHO-UHFFFAOYSA-N -1 0 230.245 -0.125 10 0 BBAERM C[C@H]([C@H]([NH3+])C(=O)[O-])[C@H](O)c1ccc(O)cn1 ZINC000005390300 560201534 /nfs/dbraw/zinc/20/15/34/560201534.db2.gz LLWAOLQUJLWNSA-YRZRMSQOSA-N -1 0 226.232 -0.131 10 0 in-vitro BBAERM C[C@@H]([C@H]([NH3+])C(=O)[O-])[C@H](O)c1ccc(O)cn1 ZINC000005390301 560201564 /nfs/dbraw/zinc/20/15/64/560201564.db2.gz LLWAOLQUJLWNSA-HQLVHBAOSA-N -1 0 226.232 -0.131 10 0 in-vitro BBAERM Cn1c([O-])c(N=O)c(=O)n(C)c1=S ZINC000005440302 172959047 /nfs/dbraw/zinc/95/90/47/172959047.db2.gz ICZRCTKPWIJXSZ-UHFFFAOYSA-N -1 0 201.207 -0.663 10 0 BBAERM O=c1nc2[nH]c3ccccc3n2c(=O)[n-]1 ZINC000005491521 183009802 /nfs/dbraw/zinc/00/98/02/183009802.db2.gz DIQZMLDKTDQLED-UHFFFAOYSA-N -1 0 202.173 -0.136 10 0 BBAERM [NH3+][C@H](CCC(=O)NCCCC(=O)[O-])C(=O)[O-] ZINC000005500865 571689608 /nfs/dbraw/zinc/68/96/08/571689608.db2.gz MKYPKZSGLSOGLL-ZCFIWIBFSA-N -1 0 232.236 -0.841 10 0 endogenous,in-man BBAERM O=S(=O)([O-])c1ncnc2[nH]cnc21 ZINC000005543260 182903908 /nfs/dbraw/zinc/90/39/08/182903908.db2.gz AUFCVRHLGQURSA-UHFFFAOYSA-N -1 0 200.179 -0.400 10 0 BBAERM CCN1CCN(C(=O)COCC(=O)[O-])CC1 ZINC000005644181 342767931 /nfs/dbraw/zinc/76/79/31/342767931.db2.gz FKABZBMWLQTANU-UHFFFAOYSA-N -1 0 230.264 -0.748 10 0 BBAERM NC(=S)NNc1[n-]c(N)nc2ncnc1-2 ZINC000005758658 181319664 /nfs/dbraw/zinc/31/96/64/181319664.db2.gz ASTLQEDCQCCQAZ-UHFFFAOYSA-N -1 0 224.253 -0.905 10 0 BBAERM O=C([O-])CCCC(=O)NCCN1CCOCC1 ZINC000005897977 386461651 /nfs/dbraw/zinc/46/16/51/386461651.db2.gz LXSMYFYBMLQGAT-UHFFFAOYSA-N -1 0 244.291 -0.310 10 0 BBAERM CC[S@](=O)CC[C@@H](NC(C)=O)C(=O)[O-] ZINC000005955796 171730665 /nfs/dbraw/zinc/73/06/65/171730665.db2.gz UIMDSSJRTSCQDK-NXSYQRQQSA-N -1 0 221.278 -0.266 10 0 BBAERM Nc1nc2ccc(C(=O)[O-])nc2c(=O)[nH]1 ZINC000005974223 384141161 /nfs/dbraw/zinc/14/11/61/384141161.db2.gz JTVZDVRQSDPXAV-UHFFFAOYSA-N -1 0 206.161 -0.402 10 0 BBAERM COCCn1c([O-])cc(=O)n(CCOC)c1=O ZINC000005997846 174303527 /nfs/dbraw/zinc/30/35/27/174303527.db2.gz XSMMTYZPQYCJRI-UHFFFAOYSA-N -1 0 244.247 -0.540 10 0 BBAERM C[C@@H](CSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000006020915 351381166 /nfs/dbraw/zinc/38/11/66/351381166.db2.gz QSPWUNSFUXUUDG-WHFBIAKZSA-N -1 0 207.251 -0.148 10 0 endogenous,in-man BBAERM C[C@H](CSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000006036732 351390246 /nfs/dbraw/zinc/39/02/46/351390246.db2.gz QSPWUNSFUXUUDG-UHNVWZDZSA-N -1 0 207.251 -0.148 10 0 endogenous,in-man BBAERM Cc1ncc(CO)c(C=O)c1OS(=O)(=O)[O-] ZINC000006068766 180159425 /nfs/dbraw/zinc/15/94/25/180159425.db2.gz XDBPDBYGCCFJLZ-UHFFFAOYSA-N -1 0 247.228 -0.124 10 0 BBAERM CC(=O)N[C@H](CSC(C)=O)C(=O)[O-] ZINC000006186192 187303113 /nfs/dbraw/zinc/30/31/13/187303113.db2.gz HSPYGHDTVQJUDE-ZCFIWIBFSA-N -1 0 205.235 -0.145 10 0 in-vitro BBAERM Cc1o[n-]c(=O)c1CC[C@H]([NH3+])C(=O)[O-] ZINC000006268974 560205521 /nfs/dbraw/zinc/20/55/21/560205521.db2.gz NZDIZJGEDFARSV-LURJTMIESA-N -1 0 200.194 -0.379 10 0 in-vitro BBAERM Cc1o[n-]c(=O)c1CC[C@@H]([NH3+])C(=O)[O-] ZINC000006268975 560205526 /nfs/dbraw/zinc/20/55/26/560205526.db2.gz NZDIZJGEDFARSV-ZCFIWIBFSA-N -1 0 200.194 -0.379 10 0 in-vitro BBAERM CC(=O)N[C@H](CSCCCO)C(=O)[O-] ZINC000006293751 346647116 /nfs/dbraw/zinc/64/71/16/346647116.db2.gz FMWPQZPFBAHHMB-SSDOTTSWSA-N -1 0 221.278 -0.309 10 0 in-vitro BBAERM C[C@@H](NC(=O)N1CCN(C)CC1)C(=O)[O-] ZINC000006468783 397927029 /nfs/dbraw/zinc/92/70/29/397927029.db2.gz FXBCDMGMLXFEDT-SSDOTTSWSA-N -1 0 215.253 -0.584 10 0 BBAERM Cc1onc(C(=O)[O-])c1C[C@@H]([NH3+])C(=O)[O-] ZINC000006469911 180552882 /nfs/dbraw/zinc/55/28/82/180552882.db2.gz JDNMYUBSFDGCSX-RXMQYKEDSA-N -1 0 214.177 -0.364 10 0 in-vitro BBAERM Cc1ncc(CS(=O)(=O)[O-])c(=O)[nH]1 ZINC000006621802 180163079 /nfs/dbraw/zinc/16/30/79/180163079.db2.gz UEKRVZILAULIFL-UHFFFAOYSA-N -1 0 204.207 -0.534 10 0 BBAERM CCOC(=O)CC(O)(CC(=O)OCC)C(=O)[O-] ZINC000006661609 342780703 /nfs/dbraw/zinc/78/07/03/342780703.db2.gz FWIQGIQRNBVZEN-UHFFFAOYSA-N -1 0 248.231 -0.292 10 0 BBAERM Cc1noc2ncn(CC(=O)[O-])c(=O)c12 ZINC000006724950 180502170 /nfs/dbraw/zinc/50/21/70/180502170.db2.gz BRFHSTOWYHCSPG-UHFFFAOYSA-N -1 0 209.161 -0.222 10 0 BBAERM [NH3+][C@@H](C[C@H]1CC(C(=O)[O-])=NO1)C(=O)[O-] ZINC000006761033 188519326 /nfs/dbraw/zinc/51/93/26/188519326.db2.gz AUXNPKGXCSBLJK-IMJSIDKUSA-N -1 0 202.166 -0.982 10 0 in-vitro BBAERM [NH3+][C@@H](C[C@@H]1CC(C(=O)[O-])=NO1)C(=O)[O-] ZINC000006761069 187759288 /nfs/dbraw/zinc/75/92/88/187759288.db2.gz AUXNPKGXCSBLJK-DMTCNVIQSA-N -1 0 202.166 -0.982 10 0 BBAERM CC(=O)N[C@@H](CSC[C@H](C)O)C(=O)[O-] ZINC000006794715 187758235 /nfs/dbraw/zinc/75/82/35/187758235.db2.gz FGOZBZPHEMIBIQ-FSPLSTOPSA-N -1 0 221.278 -0.310 10 0 BBAERM CC(=O)N[C@H](CSC[C@H](C)O)C(=O)[O-] ZINC000006794717 411179203 /nfs/dbraw/zinc/17/92/03/411179203.db2.gz FGOZBZPHEMIBIQ-CAHLUQPWSA-N -1 0 221.278 -0.310 10 0 in-vitro BBAERM CC(=O)N[C@H](CSC[C@@H](C)O)C(=O)[O-] ZINC000006795506 342783394 /nfs/dbraw/zinc/78/33/94/342783394.db2.gz FGOZBZPHEMIBIQ-IYSWYEEDSA-N -1 0 221.278 -0.310 10 0 in-vitro BBAERM [NH3+][C@H](Cc1o[n-]c(=O)c1Cl)C(=O)[O-] ZINC000006854861 342784870 /nfs/dbraw/zinc/78/48/70/342784870.db2.gz FDSXCQTXUSQQFH-UWTATZPHSA-N -1 0 206.585 -0.424 10 0 in-vitro BBAERM CC(C)CS(=O)(=O)c1nnc(N)[n-]1 ZINC000008015638 384190476 /nfs/dbraw/zinc/19/04/76/384190476.db2.gz AQHZWJLQTSGRJL-UHFFFAOYSA-N -1 0 204.255 -0.183 10 0 BBAERM CCOC(=O)CN1C[C@H](C(=O)[O-])CC1=O ZINC000008227830 170221232 /nfs/dbraw/zinc/22/12/32/170221232.db2.gz KCJUTBNAAFDCHZ-ZCFIWIBFSA-N -1 0 215.205 -0.517 10 0 BBAERM CCOC(=O)CN1C[C@@H](C(=O)[O-])CC1=O ZINC000008227832 170221547 /nfs/dbraw/zinc/22/15/47/170221547.db2.gz KCJUTBNAAFDCHZ-LURJTMIESA-N -1 0 215.205 -0.517 10 0 BBAERM COC(=O)CN1C[C@H](C(=O)[O-])CC1=O ZINC000008377794 173594479 /nfs/dbraw/zinc/59/44/79/173594479.db2.gz QLDAYPXXQRIWMA-RXMQYKEDSA-N -1 0 201.178 -0.908 10 0 BBAERM COC(=O)CN1C[C@@H](C(=O)[O-])CC1=O ZINC000008377799 173594227 /nfs/dbraw/zinc/59/42/27/173594227.db2.gz QLDAYPXXQRIWMA-YFKPBYRVSA-N -1 0 201.178 -0.908 10 0 BBAERM NS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000008381324 181528177 /nfs/dbraw/zinc/52/81/77/181528177.db2.gz PHGMHLLGXKQIDY-MRVPVSSYSA-N -1 0 244.272 -0.525 10 0 BBAERM CN1C(=O)[N-]C(=O)C(Cl)(Cl)C1=O ZINC000008729046 172968770 /nfs/dbraw/zinc/96/87/70/172968770.db2.gz ZTRGREZNKBHOHS-UHFFFAOYSA-N -1 0 211.004 -0.132 10 0 BBAERM CC(C)[C@@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000008951862 571693475 /nfs/dbraw/zinc/69/34/75/571693475.db2.gz CPMKYMGGYUFOHS-IYSWYEEDSA-N -1 0 232.236 -0.986 10 0 endogenous,in-man BBAERM CC(C)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000008951863 571693142 /nfs/dbraw/zinc/69/31/42/571693142.db2.gz CPMKYMGGYUFOHS-CAHLUQPWSA-N -1 0 232.236 -0.986 10 0 endogenous,in-man BBAERM O=c1[nH]c2[nH]c(-c3ccccn3)nc2c(=O)[nH]1 ZINC000010041673 374272472 /nfs/dbraw/zinc/27/24/72/374272472.db2.gz SIIKYVXUORYYGB-ZCFIWIBFSA-N -1 0 229.199 -0.552 10 0 BBAERM O=c1[nH]c2[nH]c(-c3ccccn3)nc2c(=O)[nH]1 ZINC000010041674 374271454 /nfs/dbraw/zinc/27/14/54/374271454.db2.gz SIIKYVXUORYYGB-LURJTMIESA-N -1 0 229.199 -0.552 10 0 BBAERM O=C([O-])CCS(=O)(=O)N1CCCC1 ZINC000011569074 182449416 /nfs/dbraw/zinc/44/94/16/182449416.db2.gz XHYSBRZRAFGSHK-UHFFFAOYSA-N -1 0 207.251 -0.113 10 0 BBAERM Cn1ncc(C(=O)[O-])c1NS(C)(=O)=O ZINC000011851405 180814039 /nfs/dbraw/zinc/81/40/39/180814039.db2.gz RXKJHPVVGHSIFY-UHFFFAOYSA-N -1 0 219.222 -0.510 10 0 BBAERM CC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-] ZINC000012494460 187994354 /nfs/dbraw/zinc/99/43/54/187994354.db2.gz WMQMIOYQXNRROC-ZCFIWIBFSA-N -1 0 217.225 -0.976 10 0 endogenous,in-man BBAERM Cc1oc([C@@H](O)[C@@H](O)[C@@H](O)CO)cc1C(=O)[O-] ZINC000012504761 342852795 /nfs/dbraw/zinc/85/27/95/342852795.db2.gz QCJQVLKXEYQMLF-CNUIFLNQSA-N -1 0 246.215 -0.966 10 0 BBAERM Cc1oc([C@@H](O)[C@H](O)[C@@H](O)CO)cc1C(=O)[O-] ZINC000012504763 342852617 /nfs/dbraw/zinc/85/26/17/342852617.db2.gz QCJQVLKXEYQMLF-NBEYISGCSA-N -1 0 246.215 -0.966 10 0 BBAERM [NH3+][C@H](C[C@H](C(=O)[O-])[C@@H](O)C(F)(F)F)C(=O)[O-] ZINC000012506636 368371619 /nfs/dbraw/zinc/37/16/19/368371619.db2.gz XAMYXOTWXHQIPF-PZGQECOJSA-N -1 0 245.153 -0.588 10 0 BBAERM [NH3+][C@H](C[C@@H](C(=O)[O-])[C@@H](O)C(F)(F)F)C(=O)[O-] ZINC000012506640 368371547 /nfs/dbraw/zinc/37/15/47/368371547.db2.gz XAMYXOTWXHQIPF-BXXZVTAOSA-N -1 0 245.153 -0.588 10 0 BBAERM NC(=O)NC(=O)COc1ccc(C(=O)[O-])cc1 ZINC000013033279 181256083 /nfs/dbraw/zinc/25/60/83/181256083.db2.gz PLPKTGYJBIKYBZ-UHFFFAOYSA-N -1 0 238.199 -0.042 10 0 BBAERM NC(=O)NC(=O)COc1cccc(C(=O)[O-])c1 ZINC000013033281 181256113 /nfs/dbraw/zinc/25/61/13/181256113.db2.gz ULIGXIDXSIPZLY-UHFFFAOYSA-N -1 0 238.199 -0.042 10 0 BBAERM NC(=O)NC(=O)COc1ccccc1C(=O)[O-] ZINC000013033283 181255599 /nfs/dbraw/zinc/25/55/99/181255599.db2.gz WBAAXLPKVQBZBN-UHFFFAOYSA-N -1 0 238.199 -0.042 10 0 BBAERM CCOC(=O)C[C@@](O)(CC(=O)[O-])C(=O)OCC ZINC000013398032 170232647 /nfs/dbraw/zinc/23/26/47/170232647.db2.gz KGYXYKHTHJPEBX-JTQLQIEISA-N -1 0 248.231 -0.292 10 0 in-vitro BBAERM CCOC(=O)C[C@](O)(CC(=O)[O-])C(=O)OCC ZINC000013398035 170234537 /nfs/dbraw/zinc/23/45/37/170234537.db2.gz KGYXYKHTHJPEBX-SNVBAGLBSA-N -1 0 248.231 -0.292 10 0 in-vitro BBAERM CC(C)[C@H]1NC(=O)[C@@H](CC(=O)[O-])NC1=O ZINC000013414463 386496590 /nfs/dbraw/zinc/49/65/90/386496590.db2.gz XPFDXOQLCBSANS-IYSWYEEDSA-N -1 0 214.221 -0.900 10 0 BBAERM CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)[O-])NC1=O ZINC000013414466 386496728 /nfs/dbraw/zinc/49/67/28/386496728.db2.gz XPFDXOQLCBSANS-VDTYLAMSSA-N -1 0 214.221 -0.900 10 0 BBAERM CC(C)[C@H]1NC(=O)[C@H](CC(=O)[O-])NC1=O ZINC000013414470 386497911 /nfs/dbraw/zinc/49/79/11/386497911.db2.gz XPFDXOQLCBSANS-CAHLUQPWSA-N -1 0 214.221 -0.900 10 0 BBAERM CS(=O)(=O)[N-]C(=O)c1ccccn1 ZINC000013450929 388140057 /nfs/dbraw/zinc/14/00/57/388140057.db2.gz CQGGSIAZHQWWBM-UHFFFAOYSA-N -1 0 200.219 -0.229 10 0 BBAERM CC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)[O-] ZINC000013514321 560218181 /nfs/dbraw/zinc/21/81/81/560218181.db2.gz GVRCKHXHWSYDEF-QMMMGPOBSA-N -1 0 211.221 -0.448 10 0 in-vitro BBAERM CCC(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000013515655 168239784 /nfs/dbraw/zinc/23/97/84/168239784.db2.gz DLZVKKBSFAECMQ-RXMQYKEDSA-N -1 0 202.210 -0.769 10 0 BBAERM CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000013518994 560218343 /nfs/dbraw/zinc/21/83/43/560218343.db2.gz BSWHERGFUNMWGS-HAFWLYHUSA-N -1 0 246.263 -0.596 10 0 endogenous,in-vitro BBAERM C[C@H]([NH3+])C(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000013531481 362588583 /nfs/dbraw/zinc/58/85/83/362588583.db2.gz AAIZXOGYZSKRPV-BQBZGAKWSA-N -1 0 200.238 -0.201 10 0 BBAERM [NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013531489 571703592 /nfs/dbraw/zinc/70/35/92/571703592.db2.gz YBTCBQBIJKGSJP-BQBZGAKWSA-N -1 0 244.247 -0.746 10 0 endogenous,in-man BBAERM CSCC[C@@H](NC(C)=O)C(=O)NCC(=O)[O-] ZINC000013536900 175504280 /nfs/dbraw/zinc/50/42/80/175504280.db2.gz RMXADUNTSCXXNZ-SSDOTTSWSA-N -1 0 248.304 -0.555 10 0 BBAERM [NH3+][C@@H](CCC[C@@H](NO)C(=O)[O-])C(=O)[O-] ZINC000013537070 560218885 /nfs/dbraw/zinc/21/88/85/560218885.db2.gz YCDSWADGJKMVHC-CRCLSJGQSA-N -1 0 206.198 -0.999 10 0 in-vitro,metabolite BBAERM [NH3+][C@H](CCC[C@@H](NO)C(=O)[O-])C(=O)[O-] ZINC000013537073 560218864 /nfs/dbraw/zinc/21/88/64/560218864.db2.gz YCDSWADGJKMVHC-RFZPGFLSSA-N -1 0 206.198 -0.999 10 0 in-vitro,metabolite BBAERM [NH3+][C@@H](CCC[C@H](NO)C(=O)[O-])C(=O)[O-] ZINC000013537076 560218863 /nfs/dbraw/zinc/21/88/63/560218863.db2.gz YCDSWADGJKMVHC-WHFBIAKZSA-N -1 0 206.198 -0.999 10 0 in-vitro,metabolite BBAERM [NH3+][C@H](CCC[C@H](NO)C(=O)[O-])C(=O)[O-] ZINC000013537079 181614741 /nfs/dbraw/zinc/61/47/41/181614741.db2.gz YCDSWADGJKMVHC-UHNVWZDZSA-N -1 0 206.198 -0.999 10 0 in-vitro,metabolite BBAERM CC(C)[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000013545172 574413327 /nfs/dbraw/zinc/41/33/27/574413327.db2.gz JMUSJEASGJRVEU-FSPLSTOPSA-N -1 0 232.236 -0.986 10 0 endogenous,in-vitro BBAERM CO[C@@H]1C[C@@H]2[C@@H]([C@@]2(F)C(=O)[O-])[C@]1([NH3+])C(=O)[O-] ZINC000013582115 174775202 /nfs/dbraw/zinc/77/52/02/174775202.db2.gz DLCJNGFLKRARDD-CGFYFEPUSA-N -1 0 233.195 -0.774 10 0 BBAERM CN(C)C(=O)CNc1n[nH]c(=S)[n-]c1=O ZINC000013638773 172372391 /nfs/dbraw/zinc/37/23/91/172372391.db2.gz QUCHSTMYGMXXCZ-UHFFFAOYSA-N -1 0 229.265 -0.672 10 0 BBAERM NC(=O)[C@@H]1CCCN1C(=O)CCCC(=O)[O-] ZINC000013648270 181269053 /nfs/dbraw/zinc/26/90/53/181269053.db2.gz IVAOFFBWAFPQKC-ZETCQYMHSA-N -1 0 228.248 -0.282 10 0 BBAERM CC(C)[C@@H](CC(N)=O)C(=O)NCCC(=O)[O-] ZINC000013741627 167389528 /nfs/dbraw/zinc/38/95/28/167389528.db2.gz NKNDQEFUOVTSMS-SSDOTTSWSA-N -1 0 230.264 -0.275 10 0 BBAERM [NH3+][C@@H](Cc1cc(OCC(=O)[O-])no1)C(=O)[O-] ZINC000013755642 181553757 /nfs/dbraw/zinc/55/37/57/181553757.db2.gz BGMFLHLBXPWGPO-YFKPBYRVSA-N -1 0 230.176 -0.908 10 0 BBAERM [NH3+][C@]1(C(=O)[O-])CC[C@H]2[C@@H]1[C@]2(F)C(=O)[O-] ZINC000013835681 387592819 /nfs/dbraw/zinc/59/28/19/387592819.db2.gz GLDRBCJXSGSXEU-ZLKDGBPZSA-N -1 0 203.169 -0.399 10 0 BBAERM [NH3+][C@@H](CCc1nc(C(=O)[O-])co1)C(=O)[O-] ZINC000013863426 181545892 /nfs/dbraw/zinc/54/58/92/181545892.db2.gz YJWLNPZKAXZRHS-BYPYZUCNSA-N -1 0 214.177 -0.283 10 0 BBAERM Cn1ncc2c1S(=O)(=O)[N-]C(=O)N2 ZINC000014093437 388206686 /nfs/dbraw/zinc/20/66/86/388206686.db2.gz TYENXINJSPJBBP-UHFFFAOYSA-N -1 0 202.195 -0.756 10 0 BBAERM CCC(=O)c1c[n-]c2nc(=O)n(C)c(=O)c-2n1 ZINC000014507182 168259658 /nfs/dbraw/zinc/25/96/58/168259658.db2.gz XWTLTWPJSITVET-UHFFFAOYSA-N -1 0 234.215 -0.391 10 0 BBAERM C[C@@H](CSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000014558048 571711874 /nfs/dbraw/zinc/71/18/74/571711874.db2.gz QSPWUNSFUXUUDG-CRCLSJGQSA-N -1 0 207.251 -0.148 10 0 endogenous,in-man BBAERM C[C@H](CSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000014558051 571711919 /nfs/dbraw/zinc/71/19/19/571711919.db2.gz QSPWUNSFUXUUDG-RFZPGFLSSA-N -1 0 207.251 -0.148 10 0 endogenous,in-man BBAERM CC(C)(CO)[C@@H](O)C(=O)N/C=C/C(=O)[O-] ZINC000014637070 259302853 /nfs/dbraw/zinc/30/28/53/259302853.db2.gz HWKKTJQAKVPKTK-SDLBARTOSA-N -1 0 217.221 -0.920 10 0 BBAERM O=C([O-])[C@H](CO)NC(=O)c1ccccc1O ZINC000014696228 182285952 /nfs/dbraw/zinc/28/59/52/182285952.db2.gz SAEFXOJAEDXDBM-ZETCQYMHSA-N -1 0 225.200 -0.433 10 0 BBAERM CC(C)[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000015261576 571738486 /nfs/dbraw/zinc/73/84/86/571738486.db2.gz AQAKHZVPOOGUCK-HTRCEHHLSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CC(C)[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000015261578 571738491 /nfs/dbraw/zinc/73/84/91/571738491.db2.gz AQAKHZVPOOGUCK-SVRRBLITSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CC(C)[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000015261580 571738387 /nfs/dbraw/zinc/73/83/87/571738387.db2.gz AQAKHZVPOOGUCK-POYBYMJQSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM O=C([O-])CC[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000016041098 571739690 /nfs/dbraw/zinc/73/96/90/571739690.db2.gz QLROSWPKSBORFJ-NKWVEPMBSA-N -1 0 244.247 -0.827 10 0 endogenous,in-man BBAERM O=C([O-])CC[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000016041099 571739555 /nfs/dbraw/zinc/73/95/55/571739555.db2.gz QLROSWPKSBORFJ-RNFRBKRXSA-N -1 0 244.247 -0.827 10 0 endogenous,in-man BBAERM O=C([N-][C@@H]1C=CS(=O)(=O)C1)C(F)(F)F ZINC000016890196 182289156 /nfs/dbraw/zinc/28/91/56/182289156.db2.gz GYEGKBRFFLADLG-SCSAIBSYSA-N -1 0 229.179 -0.024 10 0 BBAERM O=C(C[C@@H]1SC(=O)[N-]C1=O)NCCCO ZINC000016905478 182024238 /nfs/dbraw/zinc/02/42/38/182024238.db2.gz GEHIIMCKCGMXRJ-YFKPBYRVSA-N -1 0 232.261 -0.773 10 0 BBAERM O=C(C[C@H]1SC(=O)[N-]C1=O)NCCCO ZINC000016905480 182031664 /nfs/dbraw/zinc/03/16/64/182031664.db2.gz GEHIIMCKCGMXRJ-RXMQYKEDSA-N -1 0 232.261 -0.773 10 0 BBAERM O=C([O-])CN1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000017047639 384478396 /nfs/dbraw/zinc/47/83/96/384478396.db2.gz JEHKXTYZFSUTKK-LMOGYXEZSA-N -1 0 225.200 -0.767 10 0 BBAERM O=C([O-])CN1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O ZINC000017047640 384479370 /nfs/dbraw/zinc/47/93/70/384479370.db2.gz JEHKXTYZFSUTKK-JJJMYNALSA-N -1 0 225.200 -0.767 10 0 BBAERM NC(=O)c1nnc(-c2ccccn2)nc1O ZINC000017060387 181313640 /nfs/dbraw/zinc/31/36/40/181313640.db2.gz ZXQVSLMIENHEMF-UHFFFAOYSA-N -1 0 217.188 -0.262 10 0 BBAERM CC(C)[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000017724854 188280474 /nfs/dbraw/zinc/28/04/74/188280474.db2.gz CPMKYMGGYUFOHS-VDTYLAMSSA-N -1 0 232.236 -0.986 10 0 endogenous,in-man BBAERM CC[C@@](C)(NC(=O)NCC(N)=O)C(=O)[O-] ZINC000019255487 171172172 /nfs/dbraw/zinc/17/21/72/171172172.db2.gz QBRDHYPALXQHRW-MRVPVSSYSA-N -1 0 217.225 -0.976 10 0 BBAERM CCNC(=O)CNC(=O)N[C@@](C)(CC)C(=O)[O-] ZINC000019256388 170062833 /nfs/dbraw/zinc/06/28/33/170062833.db2.gz JADMMVOWMYLWFL-JTQLQIEISA-N -1 0 245.279 -0.325 10 0 BBAERM CCNC(=O)CNC(=O)N[C@](C)(CC)C(=O)[O-] ZINC000019256392 170062995 /nfs/dbraw/zinc/06/29/95/170062995.db2.gz JADMMVOWMYLWFL-SNVBAGLBSA-N -1 0 245.279 -0.325 10 0 BBAERM NC(=O)[C@@H]1CCCN(C(=O)/C=C/C(=O)[O-])C1 ZINC000019257379 181267171 /nfs/dbraw/zinc/26/71/71/181267171.db2.gz RUQPZEHARDCCMR-KGGZQZJCSA-N -1 0 226.232 -0.649 10 0 BBAERM NC(=O)[C@H]1CCCN(C(=O)/C=C/C(=O)[O-])C1 ZINC000019257381 181281312 /nfs/dbraw/zinc/28/13/12/181281312.db2.gz RUQPZEHARDCCMR-SDLBARTOSA-N -1 0 226.232 -0.649 10 0 BBAERM O=C([O-])[C@@H](CO)NC(=O)Cc1ccc(F)cc1 ZINC000019258209 182036845 /nfs/dbraw/zinc/03/68/45/182036845.db2.gz VDWQDGFQPOZFJJ-SECBINFHSA-N -1 0 241.218 -0.070 10 0 BBAERM Cc1cccc(C(=O)N[C@H](CO)C(=O)[O-])n1 ZINC000019260509 179023336 /nfs/dbraw/zinc/02/33/36/179023336.db2.gz XEULZFOTPIULHO-MRVPVSSYSA-N -1 0 224.216 -0.435 10 0 BBAERM O=C([O-])[C@@H](CO)NC(=O)c1[nH]nc2ccccc21 ZINC000019263719 182323421 /nfs/dbraw/zinc/32/34/21/182323421.db2.gz MPEUXWHOVAOENQ-MRVPVSSYSA-N -1 0 249.226 -0.262 10 0 BBAERM NC(=O)CC[C@@H](NC(=O)[C@@H]1CCCO1)C(=O)[O-] ZINC000019268528 181228072 /nfs/dbraw/zinc/22/80/72/181228072.db2.gz QTEWKCKJKLULQT-RQJHMYQMSA-N -1 0 244.247 -1.000 10 0 BBAERM NC(=O)CC[C@H](NC(=O)[C@@H]1CCCO1)C(=O)[O-] ZINC000019268529 181228336 /nfs/dbraw/zinc/22/83/36/181228336.db2.gz QTEWKCKJKLULQT-BQBZGAKWSA-N -1 0 244.247 -1.000 10 0 BBAERM NC(=O)CC[C@@H](NC(=O)[C@H]1CCCO1)C(=O)[O-] ZINC000019268531 181228021 /nfs/dbraw/zinc/22/80/21/181228021.db2.gz QTEWKCKJKLULQT-RNFRBKRXSA-N -1 0 244.247 -1.000 10 0 BBAERM NC(=O)CC[C@H](NC(=O)[C@H]1CCCO1)C(=O)[O-] ZINC000019268533 181227617 /nfs/dbraw/zinc/22/76/17/181227617.db2.gz QTEWKCKJKLULQT-NKWVEPMBSA-N -1 0 244.247 -1.000 10 0 BBAERM CCC(CC)C(=O)N[C@H](CO)C(=O)[O-] ZINC000019270927 168340532 /nfs/dbraw/zinc/34/05/32/168340532.db2.gz RUKOMBQRSJVDSN-SSDOTTSWSA-N -1 0 203.238 -0.016 10 0 BBAERM CCOC(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000019271281 170243410 /nfs/dbraw/zinc/24/34/10/170243410.db2.gz YORYXPTWPIKBDE-SCSAIBSYSA-N -1 0 204.182 -0.939 10 0 BBAERM CC[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000019275515 171252865 /nfs/dbraw/zinc/25/28/65/171252865.db2.gz HFQFBDKDTLZCJC-BQBZGAKWSA-N -1 0 230.264 -0.133 10 0 BBAERM CC[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000019275519 171253871 /nfs/dbraw/zinc/25/38/71/171253871.db2.gz HFQFBDKDTLZCJC-NKWVEPMBSA-N -1 0 230.264 -0.133 10 0 BBAERM NC(=O)CC[C@@H](NC(=O)C1CCC1)C(=O)[O-] ZINC000019277767 181226951 /nfs/dbraw/zinc/22/69/51/181226951.db2.gz POCDCAQJSVKDNE-SSDOTTSWSA-N -1 0 228.248 -0.379 10 0 BBAERM NC(=O)CC[C@H](NC(=O)C1CCC1)C(=O)[O-] ZINC000019277769 181228068 /nfs/dbraw/zinc/22/80/68/181228068.db2.gz POCDCAQJSVKDNE-ZETCQYMHSA-N -1 0 228.248 -0.379 10 0 BBAERM CCCCC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000019277885 168622687 /nfs/dbraw/zinc/62/26/87/168622687.db2.gz VTJUDWBJIUGTJJ-LURJTMIESA-N -1 0 216.237 -0.379 10 0 BBAERM NC(=O)CNS(=O)(=O)c1ccc(Cl)nc1 ZINC000019280257 181234890 /nfs/dbraw/zinc/23/48/90/181234890.db2.gz XHTNEGMTABHNGL-UHFFFAOYSA-N -1 0 249.679 -0.501 10 0 BBAERM NC(=O)CC[C@@H](NC(=O)C1CC1)C(=O)[O-] ZINC000019281498 181226583 /nfs/dbraw/zinc/22/65/83/181226583.db2.gz VLEJTISHZJKXBB-ZCFIWIBFSA-N -1 0 214.221 -0.769 10 0 BBAERM NC(=O)CC[C@H](NC(=O)C1CC1)C(=O)[O-] ZINC000019281500 181227528 /nfs/dbraw/zinc/22/75/28/181227528.db2.gz VLEJTISHZJKXBB-LURJTMIESA-N -1 0 214.221 -0.769 10 0 BBAERM CCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000019282023 168236170 /nfs/dbraw/zinc/23/61/70/168236170.db2.gz DLZVKKBSFAECMQ-YFKPBYRVSA-N -1 0 202.210 -0.769 10 0 BBAERM O=C([O-])[C@@H](CO)NC(=O)c1ccc(O)cc1 ZINC000019385227 182323222 /nfs/dbraw/zinc/32/32/22/182323222.db2.gz FICFYIWJXYMEGR-MRVPVSSYSA-N -1 0 225.200 -0.433 10 0 BBAERM O=C([O-])[C@H](CO)NC(=O)c1ccc(O)cc1 ZINC000019385229 182286633 /nfs/dbraw/zinc/28/66/33/182286633.db2.gz FICFYIWJXYMEGR-QMMMGPOBSA-N -1 0 225.200 -0.433 10 0 BBAERM NC(=O)CC[C@@H](NC(=O)c1ccoc1)C(=O)[O-] ZINC000019385815 181228019 /nfs/dbraw/zinc/22/80/19/181228019.db2.gz HQKJPZMCIZQQGT-SSDOTTSWSA-N -1 0 240.215 -0.272 10 0 BBAERM NC(=O)CC[C@H](NC(=O)c1ccoc1)C(=O)[O-] ZINC000019385817 181227921 /nfs/dbraw/zinc/22/79/21/181227921.db2.gz HQKJPZMCIZQQGT-ZETCQYMHSA-N -1 0 240.215 -0.272 10 0 BBAERM CCOC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000019387298 170240554 /nfs/dbraw/zinc/24/05/54/170240554.db2.gz GLIQJUYGTGNRDD-NTSWFWBYSA-N -1 0 203.194 -0.337 10 0 in-vitro BBAERM CCOC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000019387301 170240688 /nfs/dbraw/zinc/24/06/88/170240688.db2.gz GLIQJUYGTGNRDD-PHDIDXHHSA-N -1 0 203.194 -0.337 10 0 in-vitro BBAERM CCOC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000019387303 170240489 /nfs/dbraw/zinc/24/04/89/170240489.db2.gz GLIQJUYGTGNRDD-WDSKDSINSA-N -1 0 203.194 -0.337 10 0 in-vitro BBAERM CCOC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000019387306 170241067 /nfs/dbraw/zinc/24/10/67/170241067.db2.gz GLIQJUYGTGNRDD-RITPCOANSA-N -1 0 203.194 -0.337 10 0 in-vitro BBAERM COCCNC(=O)NC(C)(C)C(=O)[O-] ZINC000019389100 174324392 /nfs/dbraw/zinc/32/43/92/174324392.db2.gz JOKXTSDDYROITR-UHFFFAOYSA-N -1 0 204.226 -0.205 10 0 BBAERM C[C@@H]1C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000019391065 176386431 /nfs/dbraw/zinc/38/64/31/176386431.db2.gz SPUYASGVZNBYJB-VQVTYTSYSA-N -1 0 228.248 -0.523 10 0 BBAERM C[C@H]1C[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000019391068 177340800 /nfs/dbraw/zinc/34/08/00/177340800.db2.gz SPUYASGVZNBYJB-ACZMJKKPSA-N -1 0 228.248 -0.523 10 0 BBAERM C[C@H]1C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000019391073 177376960 /nfs/dbraw/zinc/37/69/60/177376960.db2.gz SPUYASGVZNBYJB-XVMARJQXSA-N -1 0 228.248 -0.523 10 0 BBAERM CCOC(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000019391779 170242430 /nfs/dbraw/zinc/24/24/30/170242430.db2.gz QVDBDPOICYJROR-YFKPBYRVSA-N -1 0 218.209 -0.549 10 0 BBAERM CCOC(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000019391782 170243505 /nfs/dbraw/zinc/24/35/05/170243505.db2.gz QVDBDPOICYJROR-RXMQYKEDSA-N -1 0 218.209 -0.549 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1ccc(O)cc1)C(=O)[O-] ZINC000019394430 177007737 /nfs/dbraw/zinc/00/77/37/177007737.db2.gz ZAXYMANUDAAWPF-IMTBSYHQSA-N -1 0 239.227 -0.044 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1ccc(O)cc1)C(=O)[O-] ZINC000019394435 177014246 /nfs/dbraw/zinc/01/42/46/177014246.db2.gz ZAXYMANUDAAWPF-RCOVLWMOSA-N -1 0 239.227 -0.044 10 0 BBAERM NC(=O)CC[C@@H](NC(=O)c1ccco1)C(=O)[O-] ZINC000019399251 181228166 /nfs/dbraw/zinc/22/81/66/181228166.db2.gz IZSIRFMPSYGMKH-ZCFIWIBFSA-N -1 0 240.215 -0.272 10 0 BBAERM NC(=O)CC[C@H](NC(=O)c1ccco1)C(=O)[O-] ZINC000019399253 181227870 /nfs/dbraw/zinc/22/78/70/181227870.db2.gz IZSIRFMPSYGMKH-LURJTMIESA-N -1 0 240.215 -0.272 10 0 BBAERM CCC(CC)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000019399565 188171954 /nfs/dbraw/zinc/17/19/54/188171954.db2.gz INWNZKDZIHWJTC-ZETCQYMHSA-N -1 0 230.264 -0.133 10 0 BBAERM CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019411241 187657321 /nfs/dbraw/zinc/65/73/21/187657321.db2.gz IVORICMEPQUECP-LURJTMIESA-N -1 0 223.250 -0.990 10 0 in-vitro BBAERM CC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019411243 187657515 /nfs/dbraw/zinc/65/75/15/187657515.db2.gz IVORICMEPQUECP-ZCFIWIBFSA-N -1 0 223.250 -0.990 10 0 BBAERM CCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019411298 168236220 /nfs/dbraw/zinc/23/62/20/168236220.db2.gz LOLGFUOTUGHZPF-LURJTMIESA-N -1 0 237.277 -0.600 10 0 BBAERM CCC(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019411300 168239997 /nfs/dbraw/zinc/23/99/97/168239997.db2.gz LOLGFUOTUGHZPF-ZCFIWIBFSA-N -1 0 237.277 -0.600 10 0 BBAERM Cc1nc2nnnn2c(C)c1CC(=O)[O-] ZINC000019413335 180116177 /nfs/dbraw/zinc/11/61/77/180116177.db2.gz FOYXMSZLKKYNDL-UHFFFAOYSA-N -1 0 207.193 -0.237 10 0 BBAERM CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCCO2)C1 ZINC000019422465 174772469 /nfs/dbraw/zinc/77/24/69/174772469.db2.gz GREYUAMKAVXIKD-VGMNWLOBSA-N -1 0 243.259 -0.134 10 0 BBAERM CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H]2CCCO2)C1 ZINC000019422467 174902296 /nfs/dbraw/zinc/90/22/96/174902296.db2.gz GREYUAMKAVXIKD-CIUDSAMLSA-N -1 0 243.259 -0.134 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1ccc(=O)oc1)C(=O)[O-] ZINC000019422676 177007555 /nfs/dbraw/zinc/00/75/55/177007555.db2.gz LIULOFWDIPBFPV-YLWLKBPMSA-N -1 0 241.199 -0.796 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1ccc(=O)oc1)C(=O)[O-] ZINC000019422680 177014195 /nfs/dbraw/zinc/01/41/95/177014195.db2.gz LIULOFWDIPBFPV-XNCJUZBTSA-N -1 0 241.199 -0.796 10 0 BBAERM C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000019422872 188349885 /nfs/dbraw/zinc/34/98/85/188349885.db2.gz MMWZMGPCQGDYRP-HRJJCQLASA-N -1 0 200.194 -0.993 10 0 BBAERM CCNC(=O)CS(=O)(=O)CCC(=O)[O-] ZINC000019424516 170068718 /nfs/dbraw/zinc/06/87/18/170068718.db2.gz WZYBCLMNSXDLDD-UHFFFAOYSA-N -1 0 223.250 -0.988 10 0 BBAERM C=CC(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000019424552 188172373 /nfs/dbraw/zinc/17/23/73/188172373.db2.gz NUCZKBGJUVYSJY-RXMQYKEDSA-N -1 0 200.194 -0.993 10 0 BBAERM NC(=O)C[C@@H](NC(=O)C[C@H]1C=CCC1)C(=O)[O-] ZINC000019426198 181241886 /nfs/dbraw/zinc/24/18/86/181241886.db2.gz JZVRIASYYPJJMG-JGVFFNPUSA-N -1 0 240.259 -0.213 10 0 BBAERM NC(=O)C[C@H](NC(=O)C[C@H]1C=CCC1)C(=O)[O-] ZINC000019426200 181245087 /nfs/dbraw/zinc/24/50/87/181245087.db2.gz JZVRIASYYPJJMG-YUMQZZPRSA-N -1 0 240.259 -0.213 10 0 BBAERM NC(=O)C[C@@H](NC(=O)C[C@@H]1C=CCC1)C(=O)[O-] ZINC000019426202 181241400 /nfs/dbraw/zinc/24/14/00/181241400.db2.gz JZVRIASYYPJJMG-HTQZYQBOSA-N -1 0 240.259 -0.213 10 0 BBAERM NC(=O)C[C@H](NC(=O)C[C@@H]1C=CCC1)C(=O)[O-] ZINC000019426204 181245380 /nfs/dbraw/zinc/24/53/80/181245380.db2.gz JZVRIASYYPJJMG-SFYZADRCSA-N -1 0 240.259 -0.213 10 0 BBAERM CC(C)C[C@@H](NS(N)(=O)=O)C(=O)[O-] ZINC000019426472 188172291 /nfs/dbraw/zinc/17/22/91/188172291.db2.gz WYJHWWUFTZEBIK-RXMQYKEDSA-N -1 0 210.255 -0.721 10 0 BBAERM Cc1ncsc1C(=O)N[C@H](CO)C(=O)[O-] ZINC000019428473 180307438 /nfs/dbraw/zinc/30/74/38/180307438.db2.gz QHVBROMONXAENI-RXMQYKEDSA-N -1 0 230.245 -0.373 10 0 BBAERM C/C=C/C=C/C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000019428936 188172476 /nfs/dbraw/zinc/17/24/76/188172476.db2.gz IJZQIURUJCDIDV-XOCXLOGJSA-N -1 0 226.232 -0.437 10 0 BBAERM C=CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019428988 188349608 /nfs/dbraw/zinc/34/96/08/188349608.db2.gz SQEXMTAGNAQPCF-LURJTMIESA-N -1 0 235.261 -0.824 10 0 BBAERM O=C([O-])CS(=O)(=O)CC(=O)N1CCCC1 ZINC000019430332 182470670 /nfs/dbraw/zinc/47/06/70/182470670.db2.gz IUELDVUKDGENQL-UHFFFAOYSA-N -1 0 235.261 -0.892 10 0 BBAERM CCNC(=O)CSC[C@H]([NH3+])C(=O)[O-] ZINC000019430493 170068459 /nfs/dbraw/zinc/06/84/59/170068459.db2.gz NRSDDSXDEIFRJR-YFKPBYRVSA-N -1 0 206.267 -0.732 10 0 BBAERM C=CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000019430833 188002661 /nfs/dbraw/zinc/00/26/61/188002661.db2.gz IRDNRVHLCOXQKY-SSDOTTSWSA-N -1 0 209.205 -0.292 10 0 BBAERM C=CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000019430835 188349359 /nfs/dbraw/zinc/34/93/59/188349359.db2.gz IRDNRVHLCOXQKY-ZETCQYMHSA-N -1 0 209.205 -0.292 10 0 BBAERM CC[C@H](C)[C@@H](NC(=O)Cn1cnnn1)C(=O)[O-] ZINC000019430952 171374042 /nfs/dbraw/zinc/37/40/42/171374042.db2.gz NOEWQCRCCALVQZ-POYBYMJQSA-N -1 0 241.251 -0.711 10 0 BBAERM CC[C@H](C)NC(=O)CS(=O)(=O)CC(=O)[O-] ZINC000019431369 171327713 /nfs/dbraw/zinc/32/77/13/171327713.db2.gz FJEUMNJYOFDXNH-LURJTMIESA-N -1 0 237.277 -0.600 10 0 BBAERM CCCNC(=O)CSC[C@H]([NH3+])C(=O)[O-] ZINC000019437598 169231807 /nfs/dbraw/zinc/23/18/07/169231807.db2.gz RCBDHRXBFAZHFG-LURJTMIESA-N -1 0 220.294 -0.342 10 0 BBAERM CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000019438582 171373252 /nfs/dbraw/zinc/37/32/52/171373252.db2.gz MKCVLTRITQNGQI-ACLDMZEESA-N -1 0 242.275 -0.120 10 0 BBAERM COCC(=O)N1C[C@@H](OC)C[C@@H]1C(=O)[O-] ZINC000019438652 174046231 /nfs/dbraw/zinc/04/62/31/174046231.db2.gz JQPKRNQCZZBFCT-NKWVEPMBSA-N -1 0 217.221 -0.667 10 0 BBAERM COCC(=O)N1C[C@H](OC)C[C@@H]1C(=O)[O-] ZINC000019438654 174045977 /nfs/dbraw/zinc/04/59/77/174045977.db2.gz JQPKRNQCZZBFCT-RNFRBKRXSA-N -1 0 217.221 -0.667 10 0 BBAERM COCC(=O)N1C[C@@H](OC)C[C@H]1C(=O)[O-] ZINC000019438656 174045662 /nfs/dbraw/zinc/04/56/62/174045662.db2.gz JQPKRNQCZZBFCT-BQBZGAKWSA-N -1 0 217.221 -0.667 10 0 BBAERM C/C=C/C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000019439839 187657929 /nfs/dbraw/zinc/65/79/29/187657929.db2.gz DEMKMJPDDRKLJQ-YRFDSLTASA-N -1 0 214.221 -0.603 10 0 BBAERM CC(C)NC(=O)CS(=O)(=O)CCC(=O)[O-] ZINC000019440205 167062997 /nfs/dbraw/zinc/06/29/97/167062997.db2.gz IGVYTUHGTJTYAF-UHFFFAOYSA-N -1 0 237.277 -0.600 10 0 BBAERM COCC(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000019441942 174045779 /nfs/dbraw/zinc/04/57/79/174045779.db2.gz SSFXEYJZLVOHIS-RXMQYKEDSA-N -1 0 205.235 -0.381 10 0 BBAERM COCC(=O)N1CSC[C@H]1C(=O)[O-] ZINC000019441944 174045345 /nfs/dbraw/zinc/04/53/45/174045345.db2.gz SSFXEYJZLVOHIS-YFKPBYRVSA-N -1 0 205.235 -0.381 10 0 BBAERM C[C@@H](SCC(=O)NC(N)=O)C(=O)[O-] ZINC000019470593 176007146 /nfs/dbraw/zinc/00/71/46/176007146.db2.gz XJBCPJACZZWBTG-GSVOUGTGSA-N -1 0 206.223 -0.612 10 0 BBAERM C[C@H](SCC(=O)NC(N)=O)C(=O)[O-] ZINC000019470594 177026108 /nfs/dbraw/zinc/02/61/08/177026108.db2.gz XJBCPJACZZWBTG-VKHMYHEASA-N -1 0 206.223 -0.612 10 0 BBAERM C[C@H](C(=O)[O-])S(=O)(=O)CC(=O)N1CCCC1 ZINC000019474010 176584687 /nfs/dbraw/zinc/58/46/87/176584687.db2.gz RREKEEGQSPBUCW-SSDOTTSWSA-N -1 0 249.288 -0.503 10 0 BBAERM CCCNC(=O)CS(=O)(=O)CCC(=O)[O-] ZINC000019475168 169231853 /nfs/dbraw/zinc/23/18/53/169231853.db2.gz QGPZJIUPUUOFMM-UHFFFAOYSA-N -1 0 237.277 -0.598 10 0 BBAERM NS(=O)(=O)NCCCCCCC(=O)[O-] ZINC000019477582 181527054 /nfs/dbraw/zinc/52/70/54/181527054.db2.gz UMCYWDGNVKNGHF-UHFFFAOYSA-N -1 0 224.282 -0.185 10 0 BBAERM CC[C@H](C)[C@@H](NS(N)(=O)=O)C(=O)[O-] ZINC000019477746 171375060 /nfs/dbraw/zinc/37/50/60/171375060.db2.gz JIHNZMQBGBKBEY-CRCLSJGQSA-N -1 0 210.255 -0.721 10 0 BBAERM CC[C@@H](C)[C@H](NS(N)(=O)=O)C(=O)[O-] ZINC000019477748 170797473 /nfs/dbraw/zinc/79/74/73/170797473.db2.gz JIHNZMQBGBKBEY-UHNVWZDZSA-N -1 0 210.255 -0.721 10 0 BBAERM CC[C@H](C)[C@H](NS(N)(=O)=O)C(=O)[O-] ZINC000019477749 171399784 /nfs/dbraw/zinc/39/97/84/171399784.db2.gz JIHNZMQBGBKBEY-WHFBIAKZSA-N -1 0 210.255 -0.721 10 0 BBAERM CN(CC(=O)[O-])c1cc(C(N)=O)ccn1 ZINC000019477970 172617391 /nfs/dbraw/zinc/61/73/91/172617391.db2.gz XMXIUQACHNEJFE-UHFFFAOYSA-N -1 0 209.205 -0.299 10 0 BBAERM O=C([O-])[C@@H]1C[C@@H](O)CN1c1ncnc2nc[nH]c21 ZINC000019478818 359940166 /nfs/dbraw/zinc/94/01/66/359940166.db2.gz XYIPYDMCRBXCJZ-RITPCOANSA-N -1 0 249.230 -0.623 10 0 BBAERM O=C([O-])[C@@H]1C[C@H](O)CN1c1ncnc2nc[nH]c21 ZINC000019478820 359940406 /nfs/dbraw/zinc/94/04/06/359940406.db2.gz XYIPYDMCRBXCJZ-WDSKDSINSA-N -1 0 249.230 -0.623 10 0 BBAERM O=C([O-])[C@H]1C[C@@H](O)CN1c1ncnc2nc[nH]c21 ZINC000019478822 359940201 /nfs/dbraw/zinc/94/02/01/359940201.db2.gz XYIPYDMCRBXCJZ-PHDIDXHHSA-N -1 0 249.230 -0.623 10 0 BBAERM O=C([O-])[C@H]1C[C@H](O)CN1c1ncnc2nc[nH]c21 ZINC000019478824 359940308 /nfs/dbraw/zinc/94/03/08/359940308.db2.gz XYIPYDMCRBXCJZ-NTSWFWBYSA-N -1 0 249.230 -0.623 10 0 BBAERM CCCNC(=O)CS(=O)(=O)CC(=O)[O-] ZINC000019479231 169231991 /nfs/dbraw/zinc/23/19/91/169231991.db2.gz QNWXJVACWADJCH-UHFFFAOYSA-N -1 0 223.250 -0.988 10 0 BBAERM CC[C@H](C)[C@@H](NC(=O)CNC(C)=O)C(=O)[O-] ZINC000019479513 171374112 /nfs/dbraw/zinc/37/41/12/171374112.db2.gz SSIWEGJJCBZBOM-IMTBSYHQSA-N -1 0 230.264 -0.262 10 0 BBAERM C/C=C/C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019479761 188349825 /nfs/dbraw/zinc/34/98/25/188349825.db2.gz XTWFUKYDVIIJKT-SDLBARTOSA-N -1 0 249.288 -0.433 10 0 BBAERM C/C=C/C(=O)N[C@H](CCS(C)(=O)=O)C(=O)[O-] ZINC000019479762 187313366 /nfs/dbraw/zinc/31/33/66/187313366.db2.gz XTWFUKYDVIIJKT-KGGZQZJCSA-N -1 0 249.288 -0.433 10 0 BBAERM Cn1ncc(C(=O)[O-])c1N1C(=O)C=CC1=O ZINC000019480718 180814105 /nfs/dbraw/zinc/81/41/05/180814105.db2.gz MKLWASXBDZNKIP-UHFFFAOYSA-N -1 0 221.172 -0.452 10 0 BBAERM CC(C)NC(=O)CS(=O)(=O)CC(=O)[O-] ZINC000019482572 167062502 /nfs/dbraw/zinc/06/25/02/167062502.db2.gz JUUPTPQAZDNKDX-UHFFFAOYSA-N -1 0 223.250 -0.990 10 0 BBAERM C[C@@H](C(=O)[O-])S(=O)(=O)CC(=O)NC1CC1 ZINC000019485143 175624921 /nfs/dbraw/zinc/62/49/21/175624921.db2.gz KFXSPUFDYFWIPH-YFKPBYRVSA-N -1 0 235.261 -0.847 10 0 BBAERM C[C@H](C(=O)[O-])S(=O)(=O)CC(=O)NC1CC1 ZINC000019485145 176584679 /nfs/dbraw/zinc/58/46/79/176584679.db2.gz KFXSPUFDYFWIPH-RXMQYKEDSA-N -1 0 235.261 -0.847 10 0 BBAERM CC(=O)NCC(=O)N1CSC[C@H]1C(=O)[O-] ZINC000019485923 188003108 /nfs/dbraw/zinc/00/31/08/188003108.db2.gz ILZGTJNOWPRYQI-LURJTMIESA-N -1 0 232.261 -0.891 10 0 BBAERM CC/C=C(\C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000019488115 167835532 /nfs/dbraw/zinc/83/55/32/167835532.db2.gz LOZZOVZLJMWKPU-KNIZRNDPSA-N -1 0 228.248 -0.213 10 0 BBAERM CCCNC(=O)CS(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000019488811 169231998 /nfs/dbraw/zinc/23/19/98/169231998.db2.gz CSBMGCORYMTGAG-LURJTMIESA-N -1 0 237.277 -0.600 10 0 BBAERM CCCNC(=O)CS(=O)(=O)[C@H](C)C(=O)[O-] ZINC000019488812 169231767 /nfs/dbraw/zinc/23/17/67/169231767.db2.gz CSBMGCORYMTGAG-ZCFIWIBFSA-N -1 0 237.277 -0.600 10 0 BBAERM NC(=S)CCCn1[n-]c(=O)ccc1=O ZINC000019488891 181315630 /nfs/dbraw/zinc/31/56/30/181315630.db2.gz BDTWIJARPDNSFC-UHFFFAOYSA-N -1 0 213.262 -0.397 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1ccc[nH]c1=O)C(=O)[O-] ZINC000019502672 177007306 /nfs/dbraw/zinc/00/73/06/177007306.db2.gz IPHCJNSQOKKUIS-CAHLUQPWSA-N -1 0 240.215 -0.649 10 0 BBAERM C[C@@H](O)[C@H](NC(=O)c1ccc[nH]c1=O)C(=O)[O-] ZINC000019502674 175997199 /nfs/dbraw/zinc/99/71/99/175997199.db2.gz IPHCJNSQOKKUIS-VDTYLAMSSA-N -1 0 240.215 -0.649 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1ccc[nH]c1=O)C(=O)[O-] ZINC000019502676 177013643 /nfs/dbraw/zinc/01/36/43/177013643.db2.gz IPHCJNSQOKKUIS-FSPLSTOPSA-N -1 0 240.215 -0.649 10 0 BBAERM O=C([O-])CCS(=O)(=O)CC(=O)NC1CC1 ZINC000019503855 182449321 /nfs/dbraw/zinc/44/93/21/182449321.db2.gz KHMOPOWVRAEKEF-UHFFFAOYSA-N -1 0 235.261 -0.846 10 0 BBAERM CN(CC(=O)[O-])C(=O)c1ccc[nH]c1=O ZINC000019506233 172616673 /nfs/dbraw/zinc/61/66/73/172616673.db2.gz QAQWCCGZLMIIMR-UHFFFAOYSA-N -1 0 210.189 -0.056 10 0 BBAERM CCNC(=O)CS(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000019507056 170068219 /nfs/dbraw/zinc/06/82/19/170068219.db2.gz WVBWRAGNISBVCO-YFKPBYRVSA-N -1 0 223.250 -0.990 10 0 BBAERM CCNC(=O)CS(=O)(=O)[C@H](C)C(=O)[O-] ZINC000019507058 170068786 /nfs/dbraw/zinc/06/87/86/170068786.db2.gz WVBWRAGNISBVCO-RXMQYKEDSA-N -1 0 223.250 -0.990 10 0 BBAERM Cn1ncc(C(=O)[O-])c1N1C(=O)CCC1=O ZINC000019508121 180814333 /nfs/dbraw/zinc/81/43/33/180814333.db2.gz XCTIRWFPNIKWAJ-UHFFFAOYSA-N -1 0 223.188 -0.228 10 0 BBAERM CC(C)NC(=O)CSC[C@H]([NH3+])C(=O)[O-] ZINC000019508730 167063393 /nfs/dbraw/zinc/06/33/93/167063393.db2.gz BXOPPKQQBQABLZ-LURJTMIESA-N -1 0 220.294 -0.344 10 0 BBAERM NS(=O)(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000019509963 181529266 /nfs/dbraw/zinc/52/92/66/181529266.db2.gz 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188355523 /nfs/dbraw/zinc/35/55/23/188355523.db2.gz QNINORNGEJFJEN-LURJTMIESA-N -1 0 214.177 -0.842 10 0 BBAERM Cc1oncc1C(=O)N[C@H](CO)C(=O)[O-] ZINC000021955978 188179582 /nfs/dbraw/zinc/17/95/82/188179582.db2.gz QNINORNGEJFJEN-ZCFIWIBFSA-N -1 0 214.177 -0.842 10 0 BBAERM O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)C1CC1 ZINC000021957560 182325265 /nfs/dbraw/zinc/32/52/65/182325265.db2.gz PQDZRPXMRFUYMT-MRVPVSSYSA-N -1 0 223.232 -0.068 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1cccc(O)c1)C(=O)[O-] ZINC000021957918 177007110 /nfs/dbraw/zinc/00/71/10/177007110.db2.gz ANABFIVKTLXTAZ-IMTBSYHQSA-N -1 0 239.227 -0.044 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1cccc(O)c1)C(=O)[O-] ZINC000021957925 177014347 /nfs/dbraw/zinc/01/43/47/177014347.db2.gz ANABFIVKTLXTAZ-RCOVLWMOSA-N -1 0 239.227 -0.044 10 0 BBAERM Cc1oncc1C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000021958251 188179754 /nfs/dbraw/zinc/17/97/54/188179754.db2.gz DGWNLRMFKGIRLM-MHTLYPKNSA-N -1 0 228.204 -0.453 10 0 BBAERM Cc1oncc1C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000021958257 188008762 /nfs/dbraw/zinc/00/87/62/188008762.db2.gz DGWNLRMFKGIRLM-FFWSUHOLSA-N -1 0 228.204 -0.453 10 0 BBAERM C[C@@H](O)[C@@H](NC(=O)[C@@H]1CCCO1)C(=O)[O-] ZINC000021958727 175993654 /nfs/dbraw/zinc/99/36/54/175993654.db2.gz OGDZZLJJCIUHCU-DSYKOEDSSA-N -1 0 217.221 -0.884 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)[C@@H]1CCCO1)C(=O)[O-] ZINC000021958731 177007140 /nfs/dbraw/zinc/00/71/40/177007140.db2.gz OGDZZLJJCIUHCU-LYFYHCNISA-N -1 0 217.221 -0.884 10 0 BBAERM C[C@H](O)[C@H](NC(=O)[C@@H]1CCCO1)C(=O)[O-] ZINC000021958739 177014137 /nfs/dbraw/zinc/01/41/37/177014137.db2.gz OGDZZLJJCIUHCU-ACZMJKKPSA-N -1 0 217.221 -0.884 10 0 BBAERM Cc1ccoc1C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000021959289 179508545 /nfs/dbraw/zinc/50/85/45/179508545.db2.gz UTLTXMHUHBYESH-ZCFIWIBFSA-N -1 0 240.215 -0.354 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1ccoc1)C(=O)[O-] ZINC000021961092 177007640 /nfs/dbraw/zinc/00/76/40/177007640.db2.gz ZDCMZQSIKFTWTQ-CAHLUQPWSA-N -1 0 213.189 -0.157 10 0 BBAERM C[C@@H](O)[C@H](NC(=O)c1ccoc1)C(=O)[O-] ZINC000021961096 175996484 /nfs/dbraw/zinc/99/64/84/175996484.db2.gz ZDCMZQSIKFTWTQ-VDTYLAMSSA-N -1 0 213.189 -0.157 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1ccoc1)C(=O)[O-] ZINC000021961100 177013815 /nfs/dbraw/zinc/01/38/15/177013815.db2.gz ZDCMZQSIKFTWTQ-FSPLSTOPSA-N -1 0 213.189 -0.157 10 0 BBAERM CC(C)CC(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000021961970 166770170 /nfs/dbraw/zinc/77/01/70/166770170.db2.gz BJUOBJJLIVOGLM-XPUUQOCRSA-N -1 0 203.238 -0.017 10 0 BBAERM NC(=O)C[C@@H](NC(=O)c1ccccn1)C(=O)[O-] ZINC000021962423 181243329 /nfs/dbraw/zinc/24/33/29/181243329.db2.gz AKHIVELXVIMCAS-SSDOTTSWSA-N -1 0 237.215 -0.860 10 0 BBAERM NC(=O)C[C@H](NC(=O)c1ccccn1)C(=O)[O-] ZINC000021962426 181244953 /nfs/dbraw/zinc/24/49/53/181244953.db2.gz AKHIVELXVIMCAS-ZETCQYMHSA-N -1 0 237.215 -0.860 10 0 BBAERM NC(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)[O-] ZINC000021962464 181242894 /nfs/dbraw/zinc/24/28/94/181242894.db2.gz HOKWBLJGMOJEIN-SSDOTTSWSA-N -1 0 237.215 -0.860 10 0 BBAERM NC(=O)C[C@H](NC(=O)c1cccnc1)C(=O)[O-] ZINC000021962468 181244808 /nfs/dbraw/zinc/24/48/08/181244808.db2.gz HOKWBLJGMOJEIN-ZETCQYMHSA-N -1 0 237.215 -0.860 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1cnccn1)C(=O)[O-] ZINC000021963317 177007399 /nfs/dbraw/zinc/00/73/99/177007399.db2.gz SWWIXVYYTCKICD-CAHLUQPWSA-N -1 0 225.204 -0.960 10 0 BBAERM C[C@@H](O)[C@H](NC(=O)c1cnccn1)C(=O)[O-] ZINC000021963322 175997213 /nfs/dbraw/zinc/99/72/13/175997213.db2.gz SWWIXVYYTCKICD-VDTYLAMSSA-N -1 0 225.204 -0.960 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1cnccn1)C(=O)[O-] ZINC000021963327 177013846 /nfs/dbraw/zinc/01/38/46/177013846.db2.gz SWWIXVYYTCKICD-FSPLSTOPSA-N -1 0 225.204 -0.960 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1ccccc1O)C(=O)[O-] ZINC000021963855 177007672 /nfs/dbraw/zinc/00/76/72/177007672.db2.gz KJMBSPDHGZTDJO-IMTBSYHQSA-N -1 0 239.227 -0.044 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1ccccc1O)C(=O)[O-] ZINC000021963865 177013842 /nfs/dbraw/zinc/01/38/42/177013842.db2.gz KJMBSPDHGZTDJO-RCOVLWMOSA-N -1 0 239.227 -0.044 10 0 BBAERM Cc1occc1C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000021965994 180538201 /nfs/dbraw/zinc/53/82/01/180538201.db2.gz OWPXRGRYSDNLSY-ZETCQYMHSA-N -1 0 240.215 -0.354 10 0 BBAERM NC(=O)C[C@@H](NC(=O)c1ccsc1)C(=O)[O-] ZINC000021966661 181242816 /nfs/dbraw/zinc/24/28/16/181242816.db2.gz KTXLQCHFADDZFW-ZCFIWIBFSA-N -1 0 242.256 -0.194 10 0 BBAERM NC(=O)C[C@H](NC(=O)c1ccsc1)C(=O)[O-] ZINC000021966665 181245115 /nfs/dbraw/zinc/24/51/15/181245115.db2.gz KTXLQCHFADDZFW-LURJTMIESA-N -1 0 242.256 -0.194 10 0 BBAERM C[C@@H]1C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000021967538 176386853 /nfs/dbraw/zinc/38/68/53/176386853.db2.gz QOZZUMDVTVVBBP-SRQIZXRXSA-N -1 0 214.221 -0.913 10 0 BBAERM C[C@H]1C[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000021967543 177340928 /nfs/dbraw/zinc/34/09/28/177340928.db2.gz QOZZUMDVTVVBBP-ZLUOBGJFSA-N -1 0 214.221 -0.913 10 0 BBAERM C[C@H]1C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000021967552 177377322 /nfs/dbraw/zinc/37/73/22/177377322.db2.gz 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/nfs/dbraw/zinc/99/36/26/175993626.db2.gz ZMPUJWNRDKJOBP-HTRCEHHLSA-N -1 0 224.216 -0.355 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1ccccn1)C(=O)[O-] ZINC000021968948 177007350 /nfs/dbraw/zinc/00/73/50/177007350.db2.gz ZMPUJWNRDKJOBP-POYBYMJQSA-N -1 0 224.216 -0.355 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1ccccn1)C(=O)[O-] ZINC000021968957 177014115 /nfs/dbraw/zinc/01/41/15/177014115.db2.gz ZMPUJWNRDKJOBP-XPUUQOCRSA-N -1 0 224.216 -0.355 10 0 BBAERM N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12 ZINC000021986017 343032067 /nfs/dbraw/zinc/03/20/67/343032067.db2.gz RJFPBECTFIUTHB-XINAWCOVSA-N -1 0 200.219 -0.803 10 0 BBAERM Nc1ccc(C(=O)[O-])cc1S(N)(=O)=O ZINC000021989618 343032521 /nfs/dbraw/zinc/03/25/21/343032521.db2.gz HZOMHQLECOWBSX-UHFFFAOYSA-N -1 0 216.218 -0.386 10 0 BBAERM CC(=O)NCCSC[C@H](NC(C)=O)C(=O)[O-] ZINC000022047080 188109155 /nfs/dbraw/zinc/10/91/55/188109155.db2.gz OVFGKWDBDOHQND-QMMMGPOBSA-N -1 0 248.304 -0.555 10 0 in-vitro BBAERM CC(=O)N[C@H](CSCCO)C(=O)[O-] ZINC000022047382 188355638 /nfs/dbraw/zinc/35/56/38/188355638.db2.gz NAYOYSKSFGMFOB-ZCFIWIBFSA-N -1 0 207.251 -0.699 10 0 BBAERM CC(C)[C@@H]1OCN2C(=O)[C@H](C)[C@H](O)[C@@]12C(=O)[O-] ZINC000022049235 343890072 /nfs/dbraw/zinc/89/00/72/343890072.db2.gz YOALNADCXVHACH-GLLZPBPUSA-N -1 0 243.259 -0.339 10 0 BBAERM CC(C)[C@@H]1OCN2C(=O)[C@H](C)[C@H](O)[C@]12C(=O)[O-] ZINC000022049239 384728036 /nfs/dbraw/zinc/72/80/36/384728036.db2.gz YOALNADCXVHACH-OFHVYEONSA-N -1 0 243.259 -0.339 10 0 in-vitro BBAERM O=C([O-])C[NH2+][C@@H](c1ccccc1)[C@H](O)C(=O)[O-] ZINC000022060398 388826421 /nfs/dbraw/zinc/82/64/21/388826421.db2.gz ALVIJNGFJRTZDD-UWVGGRQHSA-N -1 0 239.227 -0.153 10 0 in-vitro BBAERM O=C([O-])C[NH2+][C@@H](c1ccccc1)[C@@H](O)C(=O)[O-] ZINC000022060401 388826804 /nfs/dbraw/zinc/82/68/04/388826804.db2.gz ALVIJNGFJRTZDD-VHSXEESVSA-N -1 0 239.227 -0.153 10 0 in-vitro BBAERM O=C([O-])C[NH2+][C@H](c1ccccc1)[C@H](O)C(=O)[O-] ZINC000022060403 388826523 /nfs/dbraw/zinc/82/65/23/388826523.db2.gz ALVIJNGFJRTZDD-ZJUUUORDSA-N 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/nfs/dbraw/zinc/25/41/38/187254138.db2.gz IFWVDWBAUKEIHP-ZCFIWIBFSA-N -1 0 241.203 -0.959 10 0 BBAERM COCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000022141387 174054647 /nfs/dbraw/zinc/05/46/47/174054647.db2.gz OZCWPBILUZGCJP-ZETCQYMHSA-N -1 0 227.220 -0.832 10 0 BBAERM COCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000022141389 174057091 /nfs/dbraw/zinc/05/70/91/174057091.db2.gz OZCWPBILUZGCJP-SSDOTTSWSA-N -1 0 227.220 -0.832 10 0 BBAERM NC(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)[O-] ZINC000022141667 181242794 /nfs/dbraw/zinc/24/27/94/181242794.db2.gz RGVDRYKCFMGNEW-SSDOTTSWSA-N -1 0 237.215 -0.860 10 0 BBAERM NC(=O)C[C@H](NC(=O)c1ccncc1)C(=O)[O-] ZINC000022141670 181245081 /nfs/dbraw/zinc/24/50/81/181245081.db2.gz RGVDRYKCFMGNEW-ZETCQYMHSA-N -1 0 237.215 -0.860 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)C1CCC1)C(=O)[O-] ZINC000022142029 177007423 /nfs/dbraw/zinc/00/74/23/177007423.db2.gz WYAXTYXZGMPYCP-CAHLUQPWSA-N -1 0 201.222 -0.263 10 0 BBAERM C[C@H](O)[C@H](NC(=O)C1CCC1)C(=O)[O-] ZINC000022142034 177014026 /nfs/dbraw/zinc/01/40/26/177014026.db2.gz WYAXTYXZGMPYCP-FSPLSTOPSA-N -1 0 201.222 -0.263 10 0 BBAERM O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1cnccn1 ZINC000022142303 182520535 /nfs/dbraw/zinc/52/05/35/182520535.db2.gz FOZBBEUALPKSDR-XPUUQOCRSA-N -1 0 237.215 -0.863 10 0 BBAERM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)C1CCC1 ZINC000022142666 343910838 /nfs/dbraw/zinc/91/08/38/343910838.db2.gz ZYGQRQFFEDJGAL-SFYZADRCSA-N -1 0 213.233 -0.167 10 0 BBAERM O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)C1CCC1 ZINC000022142672 343910580 /nfs/dbraw/zinc/91/05/80/343910580.db2.gz ZYGQRQFFEDJGAL-HTQZYQBOSA-N -1 0 213.233 -0.167 10 0 BBAERM COc1cccc(C(=O)N[C@H](CO)C(=O)[O-])c1 ZINC000022143032 175246038 /nfs/dbraw/zinc/24/60/38/175246038.db2.gz JHDKGAFQQZKTJC-SECBINFHSA-N -1 0 239.227 -0.130 10 0 BBAERM O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1ccoc1 ZINC000022143808 182544745 /nfs/dbraw/zinc/54/47/45/182544745.db2.gz DHXXNIYASPAEKR-HTQZYQBOSA-N -1 0 225.200 -0.060 10 0 BBAERM COCC(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000022144194 174054022 /nfs/dbraw/zinc/05/40/22/174054022.db2.gz SCICZRLORUJRNV-LURJTMIESA-N -1 0 221.278 -0.045 10 0 BBAERM COCC(=O)N[C@H](CCSC)C(=O)[O-] ZINC000022144195 174057303 /nfs/dbraw/zinc/05/73/03/174057303.db2.gz SCICZRLORUJRNV-ZCFIWIBFSA-N -1 0 221.278 -0.045 10 0 BBAERM NC(=O)C[C@@H](NC(=O)CC(F)(F)F)C(=O)[O-] ZINC000022144674 181242150 /nfs/dbraw/zinc/24/21/50/181242150.db2.gz ZVDKIFKFJJSKFL-GSVOUGTGSA-N -1 0 242.153 -0.616 10 0 BBAERM NC(=O)C[C@H](NC(=O)CC(F)(F)F)C(=O)[O-] ZINC000022144676 181244817 /nfs/dbraw/zinc/24/48/17/181244817.db2.gz ZVDKIFKFJJSKFL-VKHMYHEASA-N -1 0 242.153 -0.616 10 0 BBAERM NC(=O)C[C@@H](NC(=O)C1CCC1)C(=O)[O-] ZINC000022146656 181242231 /nfs/dbraw/zinc/24/22/31/181242231.db2.gz WJEKWTYIGDRZJB-ZCFIWIBFSA-N -1 0 214.221 -0.769 10 0 BBAERM NC(=O)C[C@H](NC(=O)C1CCC1)C(=O)[O-] ZINC000022146659 181245066 /nfs/dbraw/zinc/24/50/66/181245066.db2.gz WJEKWTYIGDRZJB-LURJTMIESA-N -1 0 214.221 -0.769 10 0 BBAERM CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000022148141 168240077 /nfs/dbraw/zinc/24/00/77/168240077.db2.gz UJSFAISDJMAYQN-SSDOTTSWSA-N -1 0 211.221 -0.068 10 0 BBAERM O=C([O-])[C@H](CO)NC(=O)CC(F)(F)F ZINC000022149720 181881303 /nfs/dbraw/zinc/88/13/03/181881303.db2.gz PKHNDHNZZDGBMK-VKHMYHEASA-N -1 0 215.127 -0.500 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)c1ccco1)C(=O)[O-] ZINC000022150788 177007447 /nfs/dbraw/zinc/00/74/47/177007447.db2.gz WDZZYQQKQRIDLP-CAHLUQPWSA-N -1 0 213.189 -0.157 10 0 BBAERM C[C@H](O)[C@H](NC(=O)c1ccco1)C(=O)[O-] ZINC000022150796 177013536 /nfs/dbraw/zinc/01/35/36/177013536.db2.gz WDZZYQQKQRIDLP-FSPLSTOPSA-N -1 0 213.189 -0.157 10 0 BBAERM Cc1oncc1C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000022151121 188109425 /nfs/dbraw/zinc/10/94/25/188109425.db2.gz GWBJWSKEQVHLFS-HTRCEHHLSA-N -1 0 240.215 -0.357 10 0 BBAERM O=C([O-])[C@@H](CO)NC(=O)Cc1ccccc1F ZINC000022161692 182044902 /nfs/dbraw/zinc/04/49/02/182044902.db2.gz SYIAIYNZNKBYCQ-SECBINFHSA-N -1 0 241.218 -0.070 10 0 BBAERM CCC[C@@H](NC(=O)NCC(=O)NCC)C(=O)[O-] ZINC000022162338 169397015 /nfs/dbraw/zinc/39/70/15/169397015.db2.gz MBYIQFQMNBOVTA-SSDOTTSWSA-N -1 0 245.279 -0.325 10 0 BBAERM CC[C@@](C)(NC(=O)NCC(=O)N(C)C)C(=O)[O-] ZINC000022162956 171171998 /nfs/dbraw/zinc/17/19/98/171171998.db2.gz NAEAYDOTGNSWAU-SNVBAGLBSA-N -1 0 245.279 -0.373 10 0 BBAERM CC[C@](C)(NC(=O)NCC(=O)N(C)C)C(=O)[O-] ZINC000022162961 171696578 /nfs/dbraw/zinc/69/65/78/171696578.db2.gz NAEAYDOTGNSWAU-JTQLQIEISA-N -1 0 245.279 -0.373 10 0 BBAERM O=C([O-])[C@@H](CO)NC(=O)Cc1cccs1 ZINC000022169602 182052879 /nfs/dbraw/zinc/05/28/79/182052879.db2.gz XSDVWLSQKSKFSF-SSDOTTSWSA-N -1 0 229.257 -0.148 10 0 BBAERM NC(=O)CNC(=O)NC1(C(=O)[O-])CCCCC1 ZINC000022169713 181234375 /nfs/dbraw/zinc/23/43/75/181234375.db2.gz RIQRZCWZOICHRU-UHFFFAOYSA-N -1 0 243.263 -0.442 10 0 BBAERM CCNC(=O)CNC(=O)NC(C)(C)C(=O)[O-] ZINC000022170390 170062001 /nfs/dbraw/zinc/06/20/01/170062001.db2.gz BXIABTWRHKBSRO-UHFFFAOYSA-N -1 0 231.252 -0.715 10 0 BBAERM Cc1ccc(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000022171678 178418529 /nfs/dbraw/zinc/41/85/29/178418529.db2.gz KGTTUFSLLZKUHB-VXNVDRBHSA-N -1 0 238.243 -0.046 10 0 BBAERM Cc1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)cn1 ZINC000022171683 178429016 /nfs/dbraw/zinc/42/90/16/178429016.db2.gz KGTTUFSLLZKUHB-APPZFPTMSA-N -1 0 238.243 -0.046 10 0 BBAERM C[C@@H](NC(=O)NCC(=O)N1CCCC1)C(=O)[O-] ZINC000022174762 175837789 /nfs/dbraw/zinc/83/77/89/175837789.db2.gz OUOZKSIQVRSNKX-SSDOTTSWSA-N -1 0 243.263 -0.619 10 0 BBAERM CC(C)NC(=O)CNC(=O)N[C@@H](C)C(=O)[O-] ZINC000022174999 167055874 /nfs/dbraw/zinc/05/58/74/167055874.db2.gz VBRBMBJXOMBAFV-LURJTMIESA-N -1 0 231.252 -0.717 10 0 BBAERM CC(C)NC(=O)CNC(=O)N[C@H](C)C(=O)[O-] ZINC000022175002 167056654 /nfs/dbraw/zinc/05/66/54/167056654.db2.gz VBRBMBJXOMBAFV-ZCFIWIBFSA-N -1 0 231.252 -0.717 10 0 BBAERM CCC[C@@H](NC(=O)NCC(=O)N(C)C)C(=O)[O-] ZINC000022175702 169396750 /nfs/dbraw/zinc/39/67/50/169396750.db2.gz NPZSBQDNCCFURI-SSDOTTSWSA-N -1 0 245.279 -0.373 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)Cc1ccncc1)C(=O)[O-] ZINC000022175944 177007364 /nfs/dbraw/zinc/00/73/64/177007364.db2.gz SRYJTBOXRURTOJ-OIBJUYFYSA-N -1 0 238.243 -0.426 10 0 BBAERM C[C@@H](O)[C@H](NC(=O)Cc1ccncc1)C(=O)[O-] ZINC000022175947 175995563 /nfs/dbraw/zinc/99/55/63/175995563.db2.gz SRYJTBOXRURTOJ-XCBNKYQSSA-N -1 0 238.243 -0.426 10 0 BBAERM C[C@H](O)[C@H](NC(=O)Cc1ccncc1)C(=O)[O-] ZINC000022175950 177013810 /nfs/dbraw/zinc/01/38/10/177013810.db2.gz SRYJTBOXRURTOJ-XVKPBYJWSA-N -1 0 238.243 -0.426 10 0 BBAERM O=C([O-])[C@@H](CO)NC(=O)c1ccc(O)cc1O ZINC000022177225 182324124 /nfs/dbraw/zinc/32/41/24/182324124.db2.gz SKXSBKKPQAVOOD-SSDOTTSWSA-N -1 0 241.199 -0.727 10 0 BBAERM CCNC(=O)CNC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000022209365 170062609 /nfs/dbraw/zinc/06/26/09/170062609.db2.gz DUKWKNYSHJKOET-QMMMGPOBSA-N -1 0 245.279 -0.469 10 0 BBAERM CCNC(=O)CNC(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000022209367 170062992 /nfs/dbraw/zinc/06/29/92/170062992.db2.gz DUKWKNYSHJKOET-MRVPVSSYSA-N -1 0 245.279 -0.469 10 0 BBAERM CC(C)C[C@@H](NC(=O)NCC(N)=O)C(=O)[O-] ZINC000022209426 188008545 /nfs/dbraw/zinc/00/85/45/188008545.db2.gz QWBLNJXMWZELNI-ZCFIWIBFSA-N -1 0 231.252 -0.730 10 0 BBAERM O=C([O-])[C@H]1C[C@@H](O)CN1c1cnccn1 ZINC000022210731 182544165 /nfs/dbraw/zinc/54/41/65/182544165.db2.gz NYOHISUWDZCIGP-RNFRBKRXSA-N -1 0 209.205 -0.499 10 0 BBAERM O=C([O-])[C@H]1C[C@H](O)CN1c1cnccn1 ZINC000022210734 182545284 /nfs/dbraw/zinc/54/52/84/182545284.db2.gz NYOHISUWDZCIGP-NKWVEPMBSA-N -1 0 209.205 -0.499 10 0 BBAERM C[C@H](NC(=O)NCC(=O)NC1CC1)C(=O)[O-] ZINC000022210945 176800919 /nfs/dbraw/zinc/80/09/19/176800919.db2.gz VVCPDGPMYFFFOE-YFKPBYRVSA-N -1 0 229.236 -0.963 10 0 BBAERM CC(C)CNC(=O)CNC(=O)N[C@H](C)C(=O)[O-] ZINC000022211086 166982996 /nfs/dbraw/zinc/98/29/96/166982996.db2.gz YWEBLSFLRVFBOX-SSDOTTSWSA-N -1 0 245.279 -0.469 10 0 BBAERM Cc1cnc(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cn1 ZINC000022211323 188109487 /nfs/dbraw/zinc/10/94/87/188109487.db2.gz IZRUWQOBMASKOC-POYBYMJQSA-N -1 0 239.231 -0.651 10 0 BBAERM Cc1ccc(C(=O)N[C@@H](CO)C(=O)[O-])cn1 ZINC000022212432 643547093 /nfs/dbraw/zinc/54/70/93/643547093.db2.gz HOOZRESAJSYLSH-QMMMGPOBSA-N -1 0 224.216 -0.435 10 0 BBAERM CC(C)NC(=O)CNC(=O)NC(C)(C)C(=O)[O-] ZINC000022213269 167056513 /nfs/dbraw/zinc/05/65/13/167056513.db2.gz YCNMNGFJGSCFCA-UHFFFAOYSA-N -1 0 245.279 -0.327 10 0 BBAERM NC(=O)CNC(=O)NC1(C(=O)[O-])CCCC1 ZINC000022214831 181234520 /nfs/dbraw/zinc/23/45/20/181234520.db2.gz OWYBXLIPHVSBLT-UHFFFAOYSA-N -1 0 229.236 -0.832 10 0 BBAERM CCC[C@@H](NC(=O)NCC(N)=O)C(=O)[O-] ZINC000022217761 169397141 /nfs/dbraw/zinc/39/71/41/169397141.db2.gz LCJBUJKUTYCXON-RXMQYKEDSA-N -1 0 217.225 -0.976 10 0 BBAERM CC[C@H](C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000022218833 171253885 /nfs/dbraw/zinc/25/38/85/171253885.db2.gz AXWYZRBDAAOBEB-XVMARJQXSA-N -1 0 203.238 -0.017 10 0 BBAERM CC[C@H](C)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000022218840 171253277 /nfs/dbraw/zinc/25/32/77/171253277.db2.gz AXWYZRBDAAOBEB-RRKCRQDMSA-N -1 0 203.238 -0.017 10 0 BBAERM CC[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000022219258 170682264 /nfs/dbraw/zinc/68/22/64/170682264.db2.gz CHCMTFVBSZGOEN-RITPCOANSA-N -1 0 216.237 -0.523 10 0 BBAERM CC[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000022219261 171252968 /nfs/dbraw/zinc/25/29/68/171252968.db2.gz CHCMTFVBSZGOEN-WDSKDSINSA-N -1 0 216.237 -0.523 10 0 BBAERM CC[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000022219267 171253649 /nfs/dbraw/zinc/25/36/49/171253649.db2.gz CHCMTFVBSZGOEN-NTSWFWBYSA-N -1 0 216.237 -0.523 10 0 BBAERM CN(C)C(=O)CNC(=O)NC(C)(C)C(=O)[O-] ZINC000022220529 172368980 /nfs/dbraw/zinc/36/89/80/172368980.db2.gz KEGRLFTYHAYDPV-UHFFFAOYSA-N -1 0 231.252 -0.763 10 0 BBAERM Cc1cccc(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)n1 ZINC000022222367 179020112 /nfs/dbraw/zinc/02/01/12/179020112.db2.gz NIFUNVGOJYUYFN-VXNVDRBHSA-N -1 0 238.243 -0.046 10 0 BBAERM Cc1cccc(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)n1 ZINC000022222369 179019729 /nfs/dbraw/zinc/01/97/29/179019729.db2.gz NIFUNVGOJYUYFN-IONNQARKSA-N -1 0 238.243 -0.046 10 0 BBAERM Cc1cccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)n1 ZINC000022222371 179023941 /nfs/dbraw/zinc/02/39/41/179023941.db2.gz NIFUNVGOJYUYFN-APPZFPTMSA-N -1 0 238.243 -0.046 10 0 BBAERM Cc1cccc(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)n1 ZINC000022222373 179023278 /nfs/dbraw/zinc/02/32/78/179023278.db2.gz NIFUNVGOJYUYFN-CBAPKCEASA-N -1 0 238.243 -0.046 10 0 BBAERM CC(C)(C)CC(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000022223065 166551698 /nfs/dbraw/zinc/55/16/98/166551698.db2.gz YDOHHNWUPLOBCX-ZCFIWIBFSA-N -1 0 230.264 -0.133 10 0 BBAERM CSc1nc2n[nH]c(C(N)=O)c2c(=O)[nH]1 ZINC000025974072 343098070 /nfs/dbraw/zinc/09/80/70/343098070.db2.gz NUTNRLGSJFPLQU-UHFFFAOYSA-N -1 0 225.233 -0.533 10 0 BBAERM CC(C)O[C@@H]1OC(C(=O)[O-])=C[C@@H](O)[C@@H]1O ZINC000026178567 167282891 /nfs/dbraw/zinc/28/28/91/167282891.db2.gz CHHHNHSPFUPWHC-XZKCWBSRSA-N -1 0 218.205 -0.542 10 0 BBAERM CC(C)O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1O ZINC000026178575 167283067 /nfs/dbraw/zinc/28/30/67/167283067.db2.gz CHHHNHSPFUPWHC-XWDQLLGVSA-N -1 0 218.205 -0.542 10 0 BBAERM O=C([O-])Cc1nnc(Cn2cncn2)[nH]1 ZINC000026440568 357118171 /nfs/dbraw/zinc/11/81/71/357118171.db2.gz CZMAPJJYUUCXLW-UHFFFAOYSA-N -1 0 208.181 -0.928 10 0 BBAERM CS(=O)(=O)c1nc2n[nH]c(=O)c-2c[n-]1 ZINC000026441042 175440263 /nfs/dbraw/zinc/44/02/63/175440263.db2.gz LJXDDKCARMBFAP-UHFFFAOYSA-N -1 0 214.206 -0.538 10 0 BBAERM CCn1c(=O)cc(C(=O)[O-])n(CC)c1=O ZINC000026442570 172133607 /nfs/dbraw/zinc/13/36/07/172133607.db2.gz DFKVOKZXISSDNO-UHFFFAOYSA-N -1 0 212.205 -0.252 10 0 BBAERM O=C([O-])c1cc(=O)[nH]c2[nH]c(=O)ccc21 ZINC000026459691 357134397 /nfs/dbraw/zinc/13/43/97/357134397.db2.gz FHASMCOQJUXGEZ-UHFFFAOYSA-N -1 0 206.157 -0.085 10 0 BBAERM CC(C)S(=O)(=O)c1nnc(CC(=O)[O-])n1C ZINC000026467009 167320505 /nfs/dbraw/zinc/32/05/05/167320505.db2.gz TZVJNMROHNQFJA-UHFFFAOYSA-N -1 0 247.276 -0.376 10 0 BBAERM CCn1c(CC(=O)[O-])nnc1S(C)(=O)=O ZINC000026467016 172142894 /nfs/dbraw/zinc/14/28/94/172142894.db2.gz CTVKENPRMLVVQR-UHFFFAOYSA-N -1 0 233.249 -0.671 10 0 BBAERM O=C([O-])Cc1cnc(N2CCOCC2)nc1 ZINC000026471345 132292679 /nfs/dbraw/zinc/29/26/79/132292679.db2.gz UIWKQGYUFXTOHX-UHFFFAOYSA-N -1 0 223.232 -0.060 10 0 BBAERM COc1ccc(C(=O)[O-])cc1S(=O)(=O)NN ZINC000026478855 175065474 /nfs/dbraw/zinc/06/54/74/175065474.db2.gz RRQDUKIVXDROSL-UHFFFAOYSA-N -1 0 246.244 -0.455 10 0 BBAERM CN(C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-] ZINC000026502853 172385555 /nfs/dbraw/zinc/38/55/55/172385555.db2.gz MMYJGBCPRCHZFC-CWKFCGSDSA-N -1 0 213.233 -0.047 10 0 BBAERM CCOC(=O)c1c([O-])nc2cnccn2c1=O ZINC000026506344 170289201 /nfs/dbraw/zinc/28/92/01/170289201.db2.gz KOPNYPIGAXYVCA-UHFFFAOYSA-N -1 0 235.199 -0.028 10 0 BBAERM CCSc1nnc(CCC(=O)[O-])c(=O)n1N ZINC000026510077 170657978 /nfs/dbraw/zinc/65/79/78/170657978.db2.gz IIWXKOWELRIWAQ-UHFFFAOYSA-N -1 0 244.276 -0.519 10 0 BBAERM O=C([O-])CCCN1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000026733770 182439613 /nfs/dbraw/zinc/43/96/13/182439613.db2.gz SUBPBOVIYZLZKW-ZETCQYMHSA-N -1 0 216.237 -0.790 10 0 BBAERM [NH3+]C1(C(=O)[O-])CC(C[P@@](=O)([O-])O)C1 ZINC000026737907 181328791 /nfs/dbraw/zinc/32/87/91/181328791.db2.gz YDHCVPPZDFZPBG-UHFFFAOYSA-N -1 0 209.138 -0.644 10 0 BBAERM CCc1nc2c(nc1C)C(N)=NS(=O)(=O)[N-]2 ZINC000027316777 172008642 /nfs/dbraw/zinc/00/86/42/172008642.db2.gz SYVPBRKWEXXHRP-UHFFFAOYSA-N -1 0 241.276 -0.277 10 0 BBAERM CCc1nc2c(nc1C)[N-]S(=O)(=O)N=C2N ZINC000027318202 172008373 /nfs/dbraw/zinc/00/83/73/172008373.db2.gz BIVGPAGQHPMPMT-UHFFFAOYSA-N -1 0 241.276 -0.277 10 0 BBAERM Cc1c(O)c(=O)ccn1[C@H](CO)C(=O)[O-] ZINC000027438685 177621183 /nfs/dbraw/zinc/62/11/83/177621183.db2.gz SMWGZMNOPPAKIW-ZCFIWIBFSA-N -1 0 213.189 -0.520 10 0 BBAERM NC(N)c1ccc(CC(=O)C(=O)[O-])cc1 ZINC000027557242 181324215 /nfs/dbraw/zinc/32/42/15/181324215.db2.gz XIXQDSMTOHMZRU-UHFFFAOYSA-N -1 0 208.217 -0.201 10 0 BBAERM CC[C@@H](C(N)=O)N1C[C@@H](C(=O)[O-])CC1=O ZINC000027633312 170675883 /nfs/dbraw/zinc/67/58/83/170675883.db2.gz MFJYCFLYORWEFM-WDSKDSINSA-N -1 0 214.221 -0.817 10 0 BBAERM [NH3+][C@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000027639972 571741187 /nfs/dbraw/zinc/74/11/87/571741187.db2.gz YBTCBQBIJKGSJP-RNFRBKRXSA-N -1 0 244.247 -0.746 10 0 endogenous,in-man BBAERM [NH3+][C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000027639979 571741309 /nfs/dbraw/zinc/74/13/09/571741309.db2.gz YBTCBQBIJKGSJP-RQJHMYQMSA-N -1 0 244.247 -0.746 10 0 endogenous,in-man BBAERM Cc1c(=O)[n-]oc1[C@@H](C)[C@@H]([NH3+])C(=O)[O-] ZINC000027733178 177629987 /nfs/dbraw/zinc/62/99/87/177629987.db2.gz DDHHHOHDTORXFV-WVZVXSGGSA-N -1 0 200.194 -0.208 10 0 BBAERM C[C@H](NC(=O)[C@@H]([NH3+])CCCCC(=O)[O-])C(=O)[O-] ZINC000028010969 384920240 /nfs/dbraw/zinc/92/02/40/384920240.db2.gz VGATZHFMKLENRX-BQBZGAKWSA-N -1 0 246.263 -0.452 10 0 BBAERM Nc1ncnc2nn(CCC(=O)[O-])cc21 ZINC000028231531 181810584 /nfs/dbraw/zinc/81/05/84/181810584.db2.gz ZKQQQDXTWJERMC-UHFFFAOYSA-N -1 0 207.193 -0.117 10 0 BBAERM NC(N)N=N[C@@H](C(=O)[O-])c1ccccc1 ZINC000028243732 181190913 /nfs/dbraw/zinc/19/09/13/181190913.db2.gz HUBHPTVAJOWEGE-SSDOTTSWSA-N -1 0 208.221 -0.200 10 0 BBAERM NC(N)N=N[C@H](C(=O)[O-])c1ccccc1 ZINC000028243740 181191132 /nfs/dbraw/zinc/19/11/32/181191132.db2.gz HUBHPTVAJOWEGE-ZETCQYMHSA-N -1 0 208.221 -0.200 10 0 BBAERM NC(N)NN=C(Cc1ccccc1)C(=O)[O-] ZINC000028245837 181190705 /nfs/dbraw/zinc/19/07/05/181190705.db2.gz MJIDYLIDXWGFRN-QMMMGPOBSA-N -1 0 222.248 -0.330 10 0 BBAERM NC(N)NN=C(Cc1ccccc1)C(=O)[O-] ZINC000028245844 181191166 /nfs/dbraw/zinc/19/11/66/181191166.db2.gz MJIDYLIDXWGFRN-MRVPVSSYSA-N -1 0 222.248 -0.330 10 0 BBAERM [NH3+]C1(C(=O)[O-])CC(=C[P@@](=O)([O-])O)C1 ZINC000028246283 181329650 /nfs/dbraw/zinc/32/96/50/181329650.db2.gz TUMBRQYLINUHAB-UHFFFAOYSA-N -1 0 207.122 -0.376 10 0 BBAERM [NH3+][C@]1(C(=O)[O-])C[C@H]1[C@@H]1CC(C(=O)[O-])=NO1 ZINC000028712711 181662198 /nfs/dbraw/zinc/66/21/98/181662198.db2.gz JEIMPZGLTGWASX-JIXHXVHPSA-N -1 0 214.177 -0.982 10 0 BBAERM O=C([O-])C1=NO[C@@]2(C[NH2+][C@H](C(=O)[O-])C2)C1 ZINC000028712718 182427640 /nfs/dbraw/zinc/42/76/40/182427640.db2.gz YLALWLZMEYPEEL-RNHFCUEFSA-N -1 0 214.177 -0.967 10 0 BBAERM O=C([O-])C1=NO[C@@]2(C[NH2+][C@@H](C(=O)[O-])C2)C1 ZINC000028712721 182428229 /nfs/dbraw/zinc/42/82/29/182428229.db2.gz YLALWLZMEYPEEL-SPGJFGJESA-N -1 0 214.177 -0.967 10 0 BBAERM NC(=[NH2+])NCC/C=C(/CC(=O)[O-])C(=O)[O-] ZINC000029038283 181189537 /nfs/dbraw/zinc/18/95/37/181189537.db2.gz FQUBLGQMXQHASY-DJWKRKHSSA-N -1 0 215.209 -0.655 10 0 BBAERM [NH3+][C@@]1(C(=O)[O-])CC=C([P@@](=O)([O-])O)C1 ZINC000029233067 371738749 /nfs/dbraw/zinc/73/87/49/371738749.db2.gz BXQQPSDBGNFWBV-LURJTMIESA-N -1 0 207.122 -0.376 10 0 BBAERM [NH3+][C@]1(C(=O)[O-])CC=C([P@@](=O)([O-])O)C1 ZINC000029233073 371737994 /nfs/dbraw/zinc/73/79/94/371737994.db2.gz BXQQPSDBGNFWBV-ZCFIWIBFSA-N -1 0 207.122 -0.376 10 0 BBAERM [NH3+][C@@]1(C(=O)[O-])CC[C@@H]([P@@](=O)([O-])O)C1 ZINC000029233112 343137022 /nfs/dbraw/zinc/13/70/22/343137022.db2.gz HBLKDQXEUJOJPR-XINAWCOVSA-N -1 0 209.138 -0.501 10 0 in-vitro BBAERM [NH3+][C@]1(C(=O)[O-])C=C([P@@](=O)([O-])O)CC1 ZINC000029235069 360418719 /nfs/dbraw/zinc/41/87/19/360418719.db2.gz MBXQIYUXGGUXIF-LURJTMIESA-N -1 0 207.122 -0.376 10 0 BBAERM [NH3+][C@@]1(C(=O)[O-])C=C([P@@](=O)([O-])O)CC1 ZINC000029235076 371738593 /nfs/dbraw/zinc/73/85/93/371738593.db2.gz MBXQIYUXGGUXIF-ZCFIWIBFSA-N -1 0 207.122 -0.376 10 0 BBAERM [NH3+][C@H](C(=O)[O-])C12C3C4C1C1C2C3C41C(=O)[O-] ZINC000029341538 181606244 /nfs/dbraw/zinc/60/62/44/181606244.db2.gz UVZLSWUNCANUPD-SBISGXONSA-N -1 0 221.212 -0.779 10 0 BBAERM CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029489590 171395812 /nfs/dbraw/zinc/39/58/12/171395812.db2.gz WKXVAXOSIPTXEC-HAFWLYHUSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CCOC(=O)C(=C(C)N)n1[n-]c(=O)ccc1=O ZINC000031771738 170180446 /nfs/dbraw/zinc/18/04/46/170180446.db2.gz FOHYTEUULYUQBV-RMKNXTFCSA-N -1 0 239.231 -0.341 10 0 BBAERM O=C([O-])/C=C\C(=O)N1CCC2(CC1)OCCO2 ZINC000031861587 182413714 /nfs/dbraw/zinc/41/37/14/182413714.db2.gz RQGVIVIWGBXOOI-UPHRSURJSA-N -1 0 241.243 -0.007 10 0 BBAERM O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)NCCO ZINC000031979003 182191741 /nfs/dbraw/zinc/19/17/41/182191741.db2.gz MYTRMRXARFGVSS-JGVFFNPUSA-N -1 0 213.233 -0.238 10 0 BBAERM CC1=CCN(S(C)(=O)=O)[C@@H]1C(=O)[O-] ZINC000032010428 168118131 /nfs/dbraw/zinc/11/81/31/168118131.db2.gz MAFUDVZWYDNTAS-LURJTMIESA-N -1 0 205.235 -0.339 10 0 BBAERM CC1=CCN(S(C)(=O)=O)[C@H]1C(=O)[O-] ZINC000032010430 168117800 /nfs/dbraw/zinc/11/78/00/168117800.db2.gz MAFUDVZWYDNTAS-ZCFIWIBFSA-N -1 0 205.235 -0.339 10 0 BBAERM CC(C)[C@H](NC(=O)[C@@H]1CSCN1)C(=O)[O-] ZINC000032024800 188181901 /nfs/dbraw/zinc/18/19/01/188181901.db2.gz QANDRJIFQFLSNX-BQBZGAKWSA-N -1 0 232.305 -0.126 10 0 BBAERM CCOC1=C([O-])[C@H]([C@H](O)CO)OC1=O ZINC000032098764 170319874 /nfs/dbraw/zinc/31/98/74/170319874.db2.gz GXRFOOHMMLYYNW-XINAWCOVSA-N -1 0 204.178 -0.929 10 0 BBAERM O=C([O-])[C@@]1(O)CC(=O)N=C2SCCN21 ZINC000032302347 187256749 /nfs/dbraw/zinc/25/67/49/187256749.db2.gz PQYIVQUPURQKOW-ZETCQYMHSA-N -1 0 216.218 -0.905 10 0 BBAERM CCOC(=O)CC[C@@H](NC(C)=O)C(=O)[O-] ZINC000032500987 170210750 /nfs/dbraw/zinc/21/07/50/170210750.db2.gz ZVRKBFMAKKDMCL-SSDOTTSWSA-N -1 0 217.221 -0.081 10 0 BBAERM COCCNC(=O)CSc1nncc(=O)[n-]1 ZINC000032521303 174321177 /nfs/dbraw/zinc/32/11/77/174321177.db2.gz MDDHOIDPRXNHNV-UHFFFAOYSA-N -1 0 244.276 -0.980 10 0 BBAERM CNC(=O)CSc1nnc(C)c(=O)[n-]1 ZINC000032522411 173280383 /nfs/dbraw/zinc/28/03/83/173280383.db2.gz UWCXKPJGRNWISO-UHFFFAOYSA-N -1 0 214.250 -0.689 10 0 BBAERM CNC(=O)CSc1nncc(=O)[n-]1 ZINC000032522445 173280118 /nfs/dbraw/zinc/28/01/18/173280118.db2.gz KAGHDZAWCSPPLV-UHFFFAOYSA-N -1 0 200.223 -0.997 10 0 BBAERM Cc1nc(Sc2n[nH]c(=O)[n-]c2=O)n[nH]1 ZINC000032598902 384325060 /nfs/dbraw/zinc/32/50/60/384325060.db2.gz UANWKKKVJBZBHI-UHFFFAOYSA-N -1 0 226.221 -0.552 10 0 BBAERM Cc1cc2c(=O)n(CCC(=O)[O-])ncn2n1 ZINC000032919172 178276534 /nfs/dbraw/zinc/27/65/34/178276534.db2.gz QCQXDFMMIZLUBZ-UHFFFAOYSA-N -1 0 222.204 -0.326 10 0 BBAERM O=C([O-])c1nnc2ccc(N3CCOCC3)nn21 ZINC000033274200 132295105 /nfs/dbraw/zinc/29/51/05/132295105.db2.gz AXZQDIXYAPMBTA-UHFFFAOYSA-N -1 0 249.230 -0.341 10 0 BBAERM NC(=O)C1CCN(C(=O)CCCC(=O)[O-])CC1 ZINC000033420657 181216368 /nfs/dbraw/zinc/21/63/68/181216368.db2.gz OLJJJWSIRSRWML-UHFFFAOYSA-N -1 0 242.275 -0.035 10 0 BBAERM CC(=O)NCCNC(=O)/C(C)=C(/C)C(=O)[O-] ZINC000033420736 188358759 /nfs/dbraw/zinc/35/87/59/188358759.db2.gz YZBZNPKNLBLXHT-SREVYHEPSA-N -1 0 228.248 -0.340 10 0 BBAERM C/C(C(=O)[O-])=C(\C)C(=O)NC[C@@H](C)O ZINC000033420977 188358897 /nfs/dbraw/zinc/35/88/97/188358897.db2.gz XEEVEZLZCDVPLX-MPLXJBJVSA-N -1 0 201.222 -0.096 10 0 BBAERM CC(C)N1C[C@@H](C(=O)NCC(=O)[O-])CC1=O ZINC000033433857 167028931 /nfs/dbraw/zinc/02/89/31/167028931.db2.gz GEYMEGPKYUGBFR-ZETCQYMHSA-N -1 0 228.248 -0.556 10 0 BBAERM CC(C)N1C[C@H](C(=O)NCC(=O)[O-])CC1=O ZINC000033433858 167030005 /nfs/dbraw/zinc/03/00/05/167030005.db2.gz GEYMEGPKYUGBFR-SSDOTTSWSA-N -1 0 228.248 -0.556 10 0 BBAERM O=C([O-])[C@@H]1CCCN1C(=O)C1=NNC(=O)CC1 ZINC000033434587 182723432 /nfs/dbraw/zinc/72/34/32/182723432.db2.gz OIEURZSPVYLOSW-ZETCQYMHSA-N -1 0 239.231 -0.672 10 0 BBAERM O=C([O-])[C@H]1CCCN1C(=O)C1=NNC(=O)CC1 ZINC000033434588 182723361 /nfs/dbraw/zinc/72/33/61/182723361.db2.gz OIEURZSPVYLOSW-SSDOTTSWSA-N -1 0 239.231 -0.672 10 0 BBAERM CC(C)N1C[C@@H](C(=O)N[C@@H](C)C(=O)[O-])CC1=O ZINC000033434750 167028062 /nfs/dbraw/zinc/02/80/62/167028062.db2.gz PDYWGZIABKAPSF-YUMQZZPRSA-N -1 0 242.275 -0.167 10 0 BBAERM CC(C)N1C[C@H](C(=O)N[C@@H](C)C(=O)[O-])CC1=O ZINC000033434751 167030493 /nfs/dbraw/zinc/03/04/93/167030493.db2.gz PDYWGZIABKAPSF-JGVFFNPUSA-N -1 0 242.275 -0.167 10 0 BBAERM CC(C)N1C[C@@H](C(=O)N[C@H](C)C(=O)[O-])CC1=O ZINC000033434752 167029052 /nfs/dbraw/zinc/02/90/52/167029052.db2.gz PDYWGZIABKAPSF-SFYZADRCSA-N -1 0 242.275 -0.167 10 0 BBAERM CC(C)N1C[C@H](C(=O)N[C@H](C)C(=O)[O-])CC1=O ZINC000033434753 167029586 /nfs/dbraw/zinc/02/95/86/167029586.db2.gz PDYWGZIABKAPSF-HTQZYQBOSA-N -1 0 242.275 -0.167 10 0 BBAERM O=C([O-])c1ccccc1C(=O)OC[C@H](O)CO ZINC000033506012 350237340 /nfs/dbraw/zinc/23/73/40/350237340.db2.gz MXHKJQTYOAFPBY-SSDOTTSWSA-N -1 0 240.211 -0.105 10 0 BBAERM O=C([O-])c1ccccc1C(=O)OC[C@@H](O)CO ZINC000033506013 350237308 /nfs/dbraw/zinc/23/73/08/350237308.db2.gz MXHKJQTYOAFPBY-ZETCQYMHSA-N -1 0 240.211 -0.105 10 0 BBAERM C[C@@H](NC(=O)N1CCC(C(N)=O)CC1)C(=O)[O-] ZINC000033557705 175835931 /nfs/dbraw/zinc/83/59/31/175835931.db2.gz YANUHVCWEDXMON-ZCFIWIBFSA-N -1 0 243.263 -0.634 10 0 BBAERM O=C(NCC[P@](=O)([O-])O)[C@H]1CCC[NH2+]1 ZINC000033883587 182198158 /nfs/dbraw/zinc/19/81/58/182198158.db2.gz UJWQUEQBTYLGCG-ZCFIWIBFSA-N -1 0 222.181 -0.968 10 0 BBAERM O=C(NCC[P@](=O)([O-])O)[C@@H]1CCC[NH2+]1 ZINC000033883588 182197214 /nfs/dbraw/zinc/19/72/14/182197214.db2.gz UJWQUEQBTYLGCG-LURJTMIESA-N -1 0 222.181 -0.968 10 0 BBAERM COCCOCCOCCOCC(=O)[O-] ZINC000033994361 343141899 /nfs/dbraw/zinc/14/18/99/343141899.db2.gz BCGLNCAVZDQPGE-UHFFFAOYSA-N -1 0 222.237 -0.233 10 0 BBAERM Cn1c2sc(C(=O)[O-])cc2c(=O)[nH]c1=O ZINC000034027851 343263731 /nfs/dbraw/zinc/26/37/31/343263731.db2.gz MIHDYSQCLUGWGZ-UHFFFAOYSA-N -1 0 226.213 -0.014 10 0 BBAERM CC(C)[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000034050194 571749991 /nfs/dbraw/zinc/74/99/91/571749991.db2.gz OBTCMSPFOITUIJ-VDTYLAMSSA-N -1 0 232.236 -0.986 10 0 endogenous,in-man BBAERM CC(C)[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000034050195 571749451 /nfs/dbraw/zinc/74/94/51/571749451.db2.gz OBTCMSPFOITUIJ-IYSWYEEDSA-N -1 0 232.236 -0.986 10 0 endogenous,in-man BBAERM O=c1[n-]c(=O)n(Cc2ccccc2)c(=O)[nH]1 ZINC000034085850 360454590 /nfs/dbraw/zinc/45/45/90/360454590.db2.gz RGWHWXCLWIRWMZ-UHFFFAOYSA-N -1 0 219.200 -0.727 10 0 BBAERM CC(=O)NCCCn1nn[n-]c1=S ZINC000034092517 188539837 /nfs/dbraw/zinc/53/98/37/188539837.db2.gz MWUHDYZUBFAXJN-UHFFFAOYSA-N -1 0 201.255 -0.512 10 0 BBAERM CC(C)(SCC(=O)[O-])[C@H]([NH3+])C(=O)[O-] ZINC000034212991 188540247 /nfs/dbraw/zinc/54/02/47/188540247.db2.gz BFCRFVHJTNTJOU-RXMQYKEDSA-N -1 0 207.251 -0.005 10 0 BBAERM CC(C)(SCC(=O)[O-])[C@@H]([NH3+])C(=O)[O-] ZINC000034212992 188183033 /nfs/dbraw/zinc/18/30/33/188183033.db2.gz BFCRFVHJTNTJOU-YFKPBYRVSA-N -1 0 207.251 -0.005 10 0 BBAERM NC(=O)c1cc(S(N)(=O)=O)ccc1[O-] ZINC000034260373 181292143 /nfs/dbraw/zinc/29/21/43/181292143.db2.gz PSTJILVDROXSMH-UHFFFAOYSA-N -1 0 216.218 -0.862 10 0 BBAERM CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000034267186 571750886 /nfs/dbraw/zinc/75/08/86/571750886.db2.gz WKXVAXOSIPTXEC-CHKWXVPMSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000034267187 571750507 /nfs/dbraw/zinc/75/05/07/571750507.db2.gz WKXVAXOSIPTXEC-VMHSAVOQSA-N -1 0 246.263 -0.596 10 0 endogenous,in-man BBAERM CS(=O)(=O)c1nnc2nc[n-]c(O)c1-2 ZINC000034333015 385279615 /nfs/dbraw/zinc/27/96/15/385279615.db2.gz HNHLLSNSNYJCAE-UHFFFAOYSA-N -1 0 214.206 -0.538 10 0 BBAERM NS(=O)(=O)Oc1ccccc1C(=O)[O-] ZINC000034407853 346265221 /nfs/dbraw/zinc/26/52/21/346265221.db2.gz QTSWEUQHTHVJLT-UHFFFAOYSA-N -1 0 217.202 -0.033 10 0 BBAERM C[C@H](CO)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000034590138 347182141 /nfs/dbraw/zinc/18/21/41/347182141.db2.gz OTGZFIBHHGZWEJ-RQJHMYQMSA-N -1 0 201.222 -0.310 10 0 in-vitro BBAERM C[C@@H]1O[C@@H](O)C[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1O ZINC000034614705 385287158 /nfs/dbraw/zinc/28/71/58/385287158.db2.gz KDSJJWJDPYHURS-UNTFVMJOSA-N -1 0 243.181 -0.478 10 0 in-vitro BBAERM C[C@@H]1O[C@H](O)C[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1O ZINC000034614707 176485362 /nfs/dbraw/zinc/48/53/62/176485362.db2.gz KDSJJWJDPYHURS-OMMKOOBNSA-N -1 0 243.181 -0.478 10 0 in-vitro BBAERM COC(=O)[C@@H](CO)[N-]C(=O)C(F)(F)F ZINC000034617975 343276317 /nfs/dbraw/zinc/27/63/17/343276317.db2.gz WDKAZPBITLZJIL-GSVOUGTGSA-N -1 0 215.127 -0.801 10 0 BBAERM CN1CCc2c(sc(=O)n2CC(=O)[O-])C1 ZINC000034670042 173170427 /nfs/dbraw/zinc/17/04/27/173170427.db2.gz WBCAUDMTQPFNNB-UHFFFAOYSA-N -1 0 228.273 -0.018 10 0 BBAERM NC(=O)[C@H]1CCCN(C(=O)CCCC(=O)[O-])C1 ZINC000034937259 351351378 /nfs/dbraw/zinc/35/13/78/351351378.db2.gz WJMIMYQFOXHQHJ-QMMMGPOBSA-N -1 0 242.275 -0.035 10 0 BBAERM NC(=O)[C@@H]1CCCN(C(=O)CCCC(=O)[O-])C1 ZINC000034937260 351350998 /nfs/dbraw/zinc/35/09/98/351350998.db2.gz WJMIMYQFOXHQHJ-MRVPVSSYSA-N -1 0 242.275 -0.035 10 0 BBAERM COCCNC(=O)[C@H](C)SCC(=O)[O-] ZINC000034937463 343281513 /nfs/dbraw/zinc/28/15/13/343281513.db2.gz GYWDBQOETHLDKX-LURJTMIESA-N -1 0 221.278 -0.045 10 0 BBAERM COCCNC(=O)[C@@H](C)SCC(=O)[O-] ZINC000034937464 351352331 /nfs/dbraw/zinc/35/23/31/351352331.db2.gz GYWDBQOETHLDKX-ZCFIWIBFSA-N -1 0 221.278 -0.045 10 0 BBAERM COC[C@H](C)NC(=O)N(C)CC(=O)[O-] ZINC000034959785 537888003 /nfs/dbraw/zinc/88/80/03/537888003.db2.gz NOXWRCUBZKXRHQ-LURJTMIESA-N -1 0 204.226 -0.253 10 0 BBAERM COC[C@@H](C)NC(=O)N(C)CC(=O)[O-] ZINC000034959787 537889284 /nfs/dbraw/zinc/88/92/84/537889284.db2.gz NOXWRCUBZKXRHQ-ZCFIWIBFSA-N -1 0 204.226 -0.253 10 0 BBAERM CN(CC(=O)[O-])C(=O)N1CCC(O)CC1 ZINC000034959809 172613344 /nfs/dbraw/zinc/61/33/44/172613344.db2.gz YIQHEWLYVRPYGN-UHFFFAOYSA-N -1 0 216.237 -0.421 10 0 BBAERM COCCOCCn1cc(C(=O)[O-])nn1 ZINC000034973682 174360645 /nfs/dbraw/zinc/36/06/45/174360645.db2.gz GKKKUHKSDZFGDQ-UHFFFAOYSA-N -1 0 215.209 -0.361 10 0 BBAERM CCNC(=O)N1C[C@H](OC)C[C@@H]1C(=O)[O-] ZINC000034978077 170075074 /nfs/dbraw/zinc/07/50/74/170075074.db2.gz OZMOZPKHPRYVGS-RNFRBKRXSA-N -1 0 216.237 -0.110 10 0 BBAERM CCNC(=O)N1C[C@@H](OC)C[C@@H]1C(=O)[O-] ZINC000034978079 170075457 /nfs/dbraw/zinc/07/54/57/170075457.db2.gz OZMOZPKHPRYVGS-NKWVEPMBSA-N -1 0 216.237 -0.110 10 0 BBAERM CCNC(=O)N1C[C@H](OC)C[C@H]1C(=O)[O-] ZINC000034978080 170075002 /nfs/dbraw/zinc/07/50/02/170075002.db2.gz OZMOZPKHPRYVGS-RQJHMYQMSA-N -1 0 216.237 -0.110 10 0 BBAERM CCNC(=O)N1C[C@@H](OC)C[C@H]1C(=O)[O-] ZINC000034978082 170075195 /nfs/dbraw/zinc/07/51/95/170075195.db2.gz OZMOZPKHPRYVGS-BQBZGAKWSA-N -1 0 216.237 -0.110 10 0 BBAERM NC(=O)[C@@H]1CCCCN1C(=O)CCC(=O)[O-] ZINC000034994228 181267124 /nfs/dbraw/zinc/26/71/24/181267124.db2.gz RFENVUDGJATUCM-ZETCQYMHSA-N -1 0 228.248 -0.282 10 0 BBAERM NC(=O)[C@H]1CCCCN1C(=O)CCC(=O)[O-] ZINC000034994229 181279828 /nfs/dbraw/zinc/27/98/28/181279828.db2.gz RFENVUDGJATUCM-SSDOTTSWSA-N -1 0 228.248 -0.282 10 0 BBAERM [NH3+]CCN(CCC(=O)[O-])CCC(=O)[O-] ZINC000035024663 181390374 /nfs/dbraw/zinc/39/03/74/181390374.db2.gz SNUCIYVBALVWTO-UHFFFAOYSA-N -1 0 204.226 -0.804 10 0 BBAERM C[C@H](Sc1nn(C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000035179347 177029723 /nfs/dbraw/zinc/02/97/23/177029723.db2.gz BZETUKLDWJLSJE-BYPYZUCNSA-N -1 0 245.260 -0.956 10 0 BBAERM C[C@@H](Sc1nn(C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000035179348 176010540 /nfs/dbraw/zinc/01/05/40/176010540.db2.gz BZETUKLDWJLSJE-SCSAIBSYSA-N -1 0 245.260 -0.956 10 0 BBAERM Cn1nc(SCCC(=O)[O-])c(=O)n(C)c1=O ZINC000035179389 180807786 /nfs/dbraw/zinc/80/77/86/180807786.db2.gz JRJXAFBWJPOGNT-UHFFFAOYSA-N -1 0 245.260 -0.954 10 0 BBAERM O=c1[n-]c(=O)c(NC2CCC(O)CC2)n[nH]1 ZINC000035179829 182982074 /nfs/dbraw/zinc/98/20/74/182982074.db2.gz GJQVOYYROYREHB-UHFFFAOYSA-N -1 0 226.236 -0.826 10 0 BBAERM CNC(=O)CNC(=O)c1ccc(C(=O)[O-])s1 ZINC000035185705 173276446 /nfs/dbraw/zinc/27/64/46/173276446.db2.gz JGJHEJVHCIQLIJ-UHFFFAOYSA-N -1 0 242.256 -0.078 10 0 BBAERM C[C@@H](Nc1n[nH]c(=O)[n-]c1=O)[C@H]1CCCO1 ZINC000035250852 175937152 /nfs/dbraw/zinc/93/71/52/175937152.db2.gz ONKDDMMLOWBSSN-PHDIDXHHSA-N -1 0 226.236 -0.562 10 0 BBAERM COCCNC(=O)CN1CCCC[C@@H]1C(=O)[O-] ZINC000035298191 174320066 /nfs/dbraw/zinc/32/00/66/174320066.db2.gz PJPNXXLNAWKVES-SECBINFHSA-N -1 0 244.291 -0.312 10 0 BBAERM COCCNC(=O)CN1CCCC[C@H]1C(=O)[O-] ZINC000035298194 174320576 /nfs/dbraw/zinc/32/05/76/174320576.db2.gz PJPNXXLNAWKVES-VIFPVBQESA-N -1 0 244.291 -0.312 10 0 BBAERM O=C([O-])CNC(=O)N1CCC(O)CC1 ZINC000035321361 387285948 /nfs/dbraw/zinc/28/59/48/387285948.db2.gz GGCAAUJZYKCIPR-UHFFFAOYSA-N -1 0 202.210 -0.763 10 0 BBAERM O=C([O-])CNC(=O)N1CCC(CO)CC1 ZINC000035321402 182463382 /nfs/dbraw/zinc/46/33/82/182463382.db2.gz YMRXJWDIWHUEGB-UHFFFAOYSA-N -1 0 216.237 -0.515 10 0 BBAERM CN1CCN(C(=O)NCC(=O)[O-])CC1 ZINC000035321503 173069831 /nfs/dbraw/zinc/06/98/31/173069831.db2.gz NNUPBFJNRSSLQI-UHFFFAOYSA-N -1 0 201.226 -0.972 10 0 BBAERM C[C@@H]1CN(C(=O)NCC(=O)[O-])C[C@H](C)O1 ZINC000035321506 177219623 /nfs/dbraw/zinc/21/96/23/177219623.db2.gz VTZMURRYPCHLSA-KNVOCYPGSA-N -1 0 216.237 -0.110 10 0 BBAERM C[C@H]1CN(C(=O)NCC(=O)[O-])C[C@H](C)O1 ZINC000035321507 177219873 /nfs/dbraw/zinc/21/98/73/177219873.db2.gz VTZMURRYPCHLSA-BQBZGAKWSA-N -1 0 216.237 -0.110 10 0 BBAERM 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ZINC000050919840 182532407 /nfs/dbraw/zinc/53/24/07/182532407.db2.gz DKSXGQCGXNSURQ-LURJTMIESA-N -1 0 225.204 -0.107 10 0 BBAERM C[C@@H](C(N)=O)N1C[C@H](C(=O)[O-])CCC1=O ZINC000050919881 175632019 /nfs/dbraw/zinc/63/20/19/175632019.db2.gz UYUSALVVRPTAHL-NTSWFWBYSA-N -1 0 214.221 -0.817 10 0 BBAERM CNC(=O)[C@H](C)N1C[C@H](C(=O)[O-])CCC1=O ZINC000050919896 173301722 /nfs/dbraw/zinc/30/17/22/173301722.db2.gz DWRFCAPKJJYGAC-NKWVEPMBSA-N -1 0 228.248 -0.556 10 0 BBAERM CNC(=O)[C@H](C)N1C[C@@H](C(=O)[O-])CCC1=O ZINC000050919900 173301869 /nfs/dbraw/zinc/30/18/69/173301869.db2.gz DWRFCAPKJJYGAC-BQBZGAKWSA-N -1 0 228.248 -0.556 10 0 BBAERM CNC(=O)[C@@H](C)N1C[C@@H](C(=O)[O-])CCC1=O ZINC000050919902 173294173 /nfs/dbraw/zinc/29/41/73/173294173.db2.gz DWRFCAPKJJYGAC-RQJHMYQMSA-N -1 0 228.248 -0.556 10 0 BBAERM C[C@@H](CN1C[C@H](C(=O)[O-])CCC1=O)C(N)=O ZINC000050919942 175720064 /nfs/dbraw/zinc/72/00/64/175720064.db2.gz QKNHUXUNXSZLOD-NKWVEPMBSA-N -1 0 228.248 -0.569 10 0 BBAERM CN(CC(=O)[O-])c1ccc(C(N)=O)cc1N ZINC000051040294 172617420 /nfs/dbraw/zinc/61/74/20/172617420.db2.gz IBHKIHGJGLFYDW-UHFFFAOYSA-N -1 0 223.232 -0.112 10 0 BBAERM O=C([O-])[C@@H](CO)NC(=O)c1cccc(Cl)n1 ZINC000051067745 182323332 /nfs/dbraw/zinc/32/33/32/182323332.db2.gz QLARPIOLTHZQEB-ZCFIWIBFSA-N -1 0 244.634 -0.090 10 0 BBAERM Nn1cnnc1SC[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000051394359 181823356 /nfs/dbraw/zinc/82/33/56/181823356.db2.gz AUCXOKATGRUXCG-NTSWFWBYSA-N -1 0 244.276 -0.284 10 0 BBAERM CN1CC(=O)N(C[C@H]2CC[C@@H](C(=O)[O-])O2)C1=O ZINC000051394639 172974344 /nfs/dbraw/zinc/97/43/44/172974344.db2.gz MJXWEAONJSKKBU-RQJHMYQMSA-N -1 0 242.231 -0.487 10 0 BBAERM O=C([O-])[C@@H]1CC[C@H](CN2CCOCC2)O1 ZINC000051395108 566493858 /nfs/dbraw/zinc/49/38/58/566493858.db2.gz FSOHLDRPWWNMQE-BDAKNGLRSA-N -1 0 215.249 -0.049 10 0 BBAERM O=C([O-])[C@@H]1CC[C@@H](CN2CCS(=O)CC2)O1 ZINC000051395541 182515748 /nfs/dbraw/zinc/51/57/48/182515748.db2.gz DUPHMUQCYPTXJL-IUCAKERBSA-N -1 0 247.316 -0.317 10 0 BBAERM Cc1cccc(CNS(=O)(=O)CC(=O)[O-])n1 ZINC000051575754 179095745 /nfs/dbraw/zinc/09/57/45/179095745.db2.gz OQRSUHRDFUDDQQ-UHFFFAOYSA-N -1 0 244.272 -0.106 10 0 BBAERM O=C([O-])[C@@H]1CCC(=O)N([C@H]2CCCNC2=O)C1 ZINC000051602330 182800555 /nfs/dbraw/zinc/80/05/55/182800555.db2.gz PAVRCYIRBLIZPE-SFYZADRCSA-N -1 0 240.259 -0.412 10 0 BBAERM O=C([O-])[C@H]1CCC(=O)N([C@H]2CCCNC2=O)C1 ZINC000051602332 182532119 /nfs/dbraw/zinc/53/21/19/182532119.db2.gz PAVRCYIRBLIZPE-YUMQZZPRSA-N -1 0 240.259 -0.412 10 0 BBAERM CNC(=O)CN1C(=O)C[C@H](C)[C@@H](C(=O)[O-])[C@H]1C ZINC000051603055 173272925 /nfs/dbraw/zinc/27/29/25/173272925.db2.gz FKVIZCHKYHQIRO-NYNCVSEMSA-N -1 0 242.275 -0.310 10 0 BBAERM CNC(=O)CN1C(=O)C[C@H](C)[C@@H](C(=O)[O-])[C@@H]1C ZINC000051603059 173273364 /nfs/dbraw/zinc/27/33/64/173273364.db2.gz FKVIZCHKYHQIRO-MHYGZLNHSA-N -1 0 242.275 -0.310 10 0 BBAERM CNC(=O)CCN1C[C@H](C(=O)[O-])CCC1=O ZINC000051603828 173255957 /nfs/dbraw/zinc/25/59/57/173255957.db2.gz DGSXPILSJCPSIX-SSDOTTSWSA-N -1 0 228.248 -0.554 10 0 BBAERM CNC(=O)CCN1C[C@@H](C(=O)[O-])CCC1=O ZINC000051603830 173254832 /nfs/dbraw/zinc/25/48/32/173254832.db2.gz DGSXPILSJCPSIX-ZETCQYMHSA-N -1 0 228.248 -0.554 10 0 BBAERM CNC(=O)CCN1N=C(C(=O)[O-])CCC1=O ZINC000051760770 173255713 /nfs/dbraw/zinc/25/57/13/173255713.db2.gz YTFNPYPJEBQSHQ-UHFFFAOYSA-N -1 0 227.220 -0.815 10 0 BBAERM CNC(=O)CCn1cccc(C(=O)[O-])c1=O ZINC000051760802 173265157 /nfs/dbraw/zinc/26/51/57/173265157.db2.gz WOPXBCOBEPIINF-UHFFFAOYSA-N -1 0 224.216 -0.317 10 0 BBAERM CCNC(=O)CC[S@@](=O)CCC(=O)[O-] ZINC000051762164 170054396 /nfs/dbraw/zinc/05/43/96/170054396.db2.gz BTKYSBPXRSPXMM-AWEZNQCLSA-N -1 0 221.278 -0.264 10 0 BBAERM CCNC(=O)CC[S@](=O)CCC(=O)[O-] ZINC000051762167 170053615 /nfs/dbraw/zinc/05/36/15/170053615.db2.gz BTKYSBPXRSPXMM-CQSZACIVSA-N -1 0 221.278 -0.264 10 0 BBAERM CNC(=O)CC[S@@](=O)CCC(=O)[O-] ZINC000051762169 173263514 /nfs/dbraw/zinc/26/35/14/173263514.db2.gz FRNMWPCXGNRWJJ-ZDUSSCGKSA-N -1 0 207.251 -0.654 10 0 BBAERM CNC(=O)CC[S@](=O)CCC(=O)[O-] ZINC000051762171 173263143 /nfs/dbraw/zinc/26/31/43/173263143.db2.gz FRNMWPCXGNRWJJ-CYBMUJFWSA-N -1 0 207.251 -0.654 10 0 BBAERM CNC(=O)CCn1nnc(C(=O)[O-])c1C1CC1 ZINC000051779638 173264390 /nfs/dbraw/zinc/26/43/90/173264390.db2.gz JQINWBTWRJDCGL-UHFFFAOYSA-N -1 0 238.247 -0.010 10 0 BBAERM Cc1cccnc1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000051791102 179364058 /nfs/dbraw/zinc/36/40/58/179364058.db2.gz QGHYKWWJDUOATC-APPZFPTMSA-N -1 0 238.243 -0.046 10 0 BBAERM Cc1cccnc1C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000051791104 179364190 /nfs/dbraw/zinc/36/41/90/179364190.db2.gz QGHYKWWJDUOATC-VXNVDRBHSA-N -1 0 238.243 -0.046 10 0 BBAERM Cc1cccnc1C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000051791106 179364462 /nfs/dbraw/zinc/36/44/62/179364462.db2.gz QGHYKWWJDUOATC-CBAPKCEASA-N -1 0 238.243 -0.046 10 0 BBAERM Cc1cccnc1C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000051791108 179365435 /nfs/dbraw/zinc/36/54/35/179365435.db2.gz QGHYKWWJDUOATC-IONNQARKSA-N -1 0 238.243 -0.046 10 0 BBAERM Cc1cccnc1C(=O)N[C@H](CO)C(=O)[O-] ZINC000051791360 179367318 /nfs/dbraw/zinc/36/73/18/179367318.db2.gz MGZJTAVLXXCBGV-SSDOTTSWSA-N -1 0 224.216 -0.435 10 0 BBAERM C[C@@H](O)CN(C)C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000051820106 711595082 /nfs/dbraw/zinc/59/50/82/711595082.db2.gz PRXLKRSFQHKTAH-VQVTYTSYSA-N -1 0 201.222 -0.454 10 0 BBAERM C[C@@H](O)CN(C)S(=O)(=O)CCC(=O)[O-] ZINC000051820487 175968014 /nfs/dbraw/zinc/96/80/14/175968014.db2.gz LNKQPDOVIAIRSR-ZCFIWIBFSA-N -1 0 225.266 -0.897 10 0 BBAERM C[C@@H](O)CN(C)C(=O)N(C)CC(=O)[O-] ZINC000051840655 175963248 /nfs/dbraw/zinc/96/32/48/175963248.db2.gz YRPQLMQTGACVGG-ZCFIWIBFSA-N -1 0 204.226 -0.565 10 0 BBAERM C[C@@H](O)CN(C)C(=O)NC(C)(C)C(=O)[O-] ZINC000051840770 175963321 /nfs/dbraw/zinc/96/33/21/175963321.db2.gz MMCDMPJCSGRKFT-ZCFIWIBFSA-N -1 0 218.253 -0.128 10 0 BBAERM C[C@H](O)CN(C)C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000051840810 176968724 /nfs/dbraw/zinc/96/87/24/176968724.db2.gz BCKRUWDUDVUQAX-NKWVEPMBSA-N -1 0 248.304 -0.122 10 0 BBAERM C[C@@H](O)CN(C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000051840900 176797520 /nfs/dbraw/zinc/79/75/20/176797520.db2.gz SGNNILKPKJRHKI-RITPCOANSA-N -1 0 204.226 -0.518 10 0 BBAERM C[C@@H](NC(=O)N(C)C[C@H](C)O)C(=O)[O-] ZINC000051840902 176968474 /nfs/dbraw/zinc/96/84/74/176968474.db2.gz SGNNILKPKJRHKI-NTSWFWBYSA-N -1 0 204.226 -0.518 10 0 BBAERM C[C@H](O)CN(C)C(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000051841256 176968759 /nfs/dbraw/zinc/96/87/59/176968759.db2.gz USANETFGXJJOOC-JGVFFNPUSA-N -1 0 246.263 -0.796 10 0 BBAERM NC(=O)[C@H]1CCC[N@H+](C/C=C/C(=O)[O-])C1 ZINC000051859334 181281110 /nfs/dbraw/zinc/28/11/10/181281110.db2.gz PVYFZMFNFFBVGR-KHVHVRLGSA-N -1 0 212.249 -0.176 10 0 BBAERM NC(=O)[C@@H]1CCC[N@H+](C/C=C/C(=O)[O-])C1 ZINC000051859336 181269080 /nfs/dbraw/zinc/26/90/80/181269080.db2.gz PVYFZMFNFFBVGR-BYDTYLDUSA-N -1 0 212.249 -0.176 10 0 BBAERM NC(=O)[C@@H]1CCCC[N@@H+]1C/C=C/C(=O)[O-] ZINC000051859782 181268287 /nfs/dbraw/zinc/26/82/87/181268287.db2.gz HEKZFOOEKWQDOD-WGAJWPLOSA-N -1 0 212.249 -0.033 10 0 BBAERM O=c1[n-]c(=O)c(N[C@@H]2CCCC[C@H]2O)n[nH]1 ZINC000052006774 182982092 /nfs/dbraw/zinc/98/20/92/182982092.db2.gz JLLDELOMSIBWSZ-PHDIDXHHSA-N -1 0 226.236 -0.826 10 0 BBAERM O=c1[n-]c(=O)c(N[C@H]2CCCC[C@@H]2O)n[nH]1 ZINC000052006776 182982141 /nfs/dbraw/zinc/98/21/41/182982141.db2.gz JLLDELOMSIBWSZ-WDSKDSINSA-N -1 0 226.236 -0.826 10 0 BBAERM O=C([O-])CS(=O)(=O)N[C@@H]1CCCC[C@@H]1O ZINC000052007779 182472388 /nfs/dbraw/zinc/47/23/88/182472388.db2.gz NMPFYFKJNAUIJJ-RQJHMYQMSA-N -1 0 237.277 -0.706 10 0 BBAERM O=C([O-])CS(=O)(=O)N[C@@H]1CCCC[C@H]1O ZINC000052007782 182471998 /nfs/dbraw/zinc/47/19/98/182471998.db2.gz NMPFYFKJNAUIJJ-RNFRBKRXSA-N -1 0 237.277 -0.706 10 0 BBAERM O=C([O-])CNC(=O)N[C@@H]1CCCC[C@@H]1O ZINC000052011326 182464823 /nfs/dbraw/zinc/46/48/23/182464823.db2.gz QYAKOICRNYLORV-RQJHMYQMSA-N -1 0 216.237 -0.326 10 0 BBAERM O=C([O-])CNC(=O)N[C@@H]1CCCC[C@H]1O ZINC000052011330 385610863 /nfs/dbraw/zinc/61/08/63/385610863.db2.gz QYAKOICRNYLORV-RNFRBKRXSA-N -1 0 216.237 -0.326 10 0 BBAERM O=C([O-])CNC(=O)N[C@H]1CCCC[C@@H]1O ZINC000052011333 182464691 /nfs/dbraw/zinc/46/46/91/182464691.db2.gz QYAKOICRNYLORV-BQBZGAKWSA-N -1 0 216.237 -0.326 10 0 BBAERM O=C([O-])CNC(=O)N[C@H]1CCCC[C@H]1O ZINC000052011337 385611569 /nfs/dbraw/zinc/61/15/69/385611569.db2.gz QYAKOICRNYLORV-NKWVEPMBSA-N -1 0 216.237 -0.326 10 0 BBAERM O=C([O-])[C@H](CO)NC(=O)N[C@@H]1CCCC[C@@H]1O ZINC000052011659 182285726 /nfs/dbraw/zinc/28/57/26/182285726.db2.gz ZXBJNNOQUKNMQE-CSMHCCOUSA-N -1 0 246.263 -0.965 10 0 BBAERM O=C([O-])[C@H](CO)NC(=O)N[C@@H]1CCCC[C@H]1O ZINC000052011660 182286640 /nfs/dbraw/zinc/28/66/40/182286640.db2.gz ZXBJNNOQUKNMQE-GJMOJQLCSA-N -1 0 246.263 -0.965 10 0 BBAERM O=C([O-])[C@H](CO)NC(=O)N[C@H]1CCCC[C@@H]1O ZINC000052011663 182286421 /nfs/dbraw/zinc/28/64/21/182286421.db2.gz ZXBJNNOQUKNMQE-FXQIFTODSA-N -1 0 246.263 -0.965 10 0 BBAERM O=C([O-])[C@H](CO)NC(=O)N[C@H]1CCCC[C@H]1O ZINC000052011666 182286598 /nfs/dbraw/zinc/28/65/98/182286598.db2.gz ZXBJNNOQUKNMQE-BIIVOSGPSA-N -1 0 246.263 -0.965 10 0 BBAERM O=C([O-])CC(=O)N[C@@H]1CCCC[C@@H]1O ZINC000052016789 385611158 /nfs/dbraw/zinc/61/11/58/385611158.db2.gz HEUAAEALIMGECZ-RQJHMYQMSA-N -1 0 201.222 -0.119 10 0 BBAERM O=C([O-])CC(=O)N[C@@H]1CCCC[C@H]1O ZINC000052016791 385612224 /nfs/dbraw/zinc/61/22/24/385612224.db2.gz HEUAAEALIMGECZ-RNFRBKRXSA-N -1 0 201.222 -0.119 10 0 BBAERM O=C([O-])CC(=O)N[C@H]1CCCC[C@@H]1O ZINC000052016794 182430170 /nfs/dbraw/zinc/43/01/70/182430170.db2.gz HEUAAEALIMGECZ-BQBZGAKWSA-N -1 0 201.222 -0.119 10 0 BBAERM O=C([O-])CC(=O)N[C@H]1CCCC[C@H]1O ZINC000052016797 385611209 /nfs/dbraw/zinc/61/12/09/385611209.db2.gz HEUAAEALIMGECZ-NKWVEPMBSA-N -1 0 201.222 -0.119 10 0 BBAERM C[C@H](O)[C@H](NC(=O)NC1CCC1)C(=O)[O-] ZINC000052212932 177013539 /nfs/dbraw/zinc/01/35/39/177013539.db2.gz QCKJPQAGXSFXDD-FSPLSTOPSA-N -1 0 216.237 -0.328 10 0 BBAERM C[C@@H](O)[C@H](NC(=O)NC1CCC1)C(=O)[O-] ZINC000052212934 175995588 /nfs/dbraw/zinc/99/55/88/175995588.db2.gz QCKJPQAGXSFXDD-VDTYLAMSSA-N -1 0 216.237 -0.328 10 0 BBAERM C[C@H](O)[C@@H](NC(=O)NC1CCC1)C(=O)[O-] ZINC000052212937 177007549 /nfs/dbraw/zinc/00/75/49/177007549.db2.gz QCKJPQAGXSFXDD-CAHLUQPWSA-N -1 0 216.237 -0.328 10 0 BBAERM C[C@@H](O)[C@@H](NC(=O)NC1CCC1)C(=O)[O-] ZINC000052212940 175993173 /nfs/dbraw/zinc/99/31/73/175993173.db2.gz QCKJPQAGXSFXDD-IYSWYEEDSA-N -1 0 216.237 -0.328 10 0 BBAERM O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)NC1CCC1 ZINC000052212994 182520903 /nfs/dbraw/zinc/52/09/03/182520903.db2.gz NWMJZVSIPCIHKD-YUMQZZPRSA-N -1 0 228.248 -0.232 10 0 BBAERM O=C([O-])[C@H](CO)NC(=O)NC1CCC1 ZINC000052213005 182105490 /nfs/dbraw/zinc/10/54/90/182105490.db2.gz SNCZGFNVUNHFRR-LURJTMIESA-N -1 0 202.210 -0.716 10 0 BBAERM NC(=O)CC[C@H](NC(=O)NC1CCC1)C(=O)[O-] ZINC000052213013 181228208 /nfs/dbraw/zinc/22/82/08/181228208.db2.gz AEGGTIIJMYKKAJ-ZETCQYMHSA-N -1 0 243.263 -0.443 10 0 BBAERM O=C([O-])[C@@H](CO)NC(=O)NC1CCC1 ZINC000052213188 182105502 /nfs/dbraw/zinc/10/55/02/182105502.db2.gz SNCZGFNVUNHFRR-ZCFIWIBFSA-N -1 0 202.210 -0.716 10 0 BBAERM O=C([O-])CC1(O)CCS(=O)(=O)CC1 ZINC000052249230 538470383 /nfs/dbraw/zinc/47/03/83/538470383.db2.gz LDROXMGUUPNRPL-UHFFFAOYSA-N -1 0 208.235 -0.599 10 0 BBAERM O=C([O-])C(F)(F)C1(O)CCS(=O)(=O)CC1 ZINC000052266649 632113909 /nfs/dbraw/zinc/11/39/09/632113909.db2.gz ASFMKFHHBUXGRT-UHFFFAOYSA-N -1 0 244.215 -0.354 10 0 BBAERM C[C@H]1C[C@@H]1NS(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000052276754 177350369 /nfs/dbraw/zinc/35/03/69/177350369.db2.gz XKCHKYLCXFRRJE-NJGYIYPDSA-N -1 0 245.260 -0.205 10 0 BBAERM C[C@H]1C[C@H]1NS(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000052276758 177386310 /nfs/dbraw/zinc/38/63/10/177386310.db2.gz XKCHKYLCXFRRJE-UJURSFKZSA-N -1 0 245.260 -0.205 10 0 BBAERM C[C@H]1C[C@@H]1NC(=O)NC(=O)/C=C/C(=O)[O-] ZINC000052294865 177347090 /nfs/dbraw/zinc/34/70/90/177347090.db2.gz KAACOLNYOUTJSQ-KXQHVCLCSA-N -1 0 212.205 -0.139 10 0 BBAERM C[C@H]1C[C@H]1NC(=O)NC(=O)/C=C/C(=O)[O-] ZINC000052294870 177383162 /nfs/dbraw/zinc/38/31/62/177383162.db2.gz KAACOLNYOUTJSQ-KFBNRENSSA-N -1 0 212.205 -0.139 10 0 BBAERM O=C([O-])COCC(=O)N1CCC[C@@H]1CCCO ZINC000052761031 182469061 /nfs/dbraw/zinc/46/90/61/182469061.db2.gz HWBRLXYXJWIQNH-SECBINFHSA-N -1 0 245.275 -0.149 10 0 BBAERM O=C([O-])C(=O)N1CCC[C@@H]1CCCO ZINC000052764686 385468768 /nfs/dbraw/zinc/46/87/68/385468768.db2.gz ZMWIKXWICNPBTI-SSDOTTSWSA-N -1 0 201.222 -0.166 10 0 BBAERM O=C([O-])C(=O)N1CCC[C@H]1CCCO ZINC000052764687 385468979 /nfs/dbraw/zinc/46/89/79/385468979.db2.gz ZMWIKXWICNPBTI-ZETCQYMHSA-N -1 0 201.222 -0.166 10 0 BBAERM COCC[C@H](NC(=O)c1cnccn1)C(=O)[O-] ZINC000052783695 174416679 /nfs/dbraw/zinc/41/66/79/174416679.db2.gz GMSIYHVGAIORAG-ZETCQYMHSA-N -1 0 239.231 -0.304 10 0 BBAERM COCC[C@@H](NC(=O)c1cnccn1)C(=O)[O-] ZINC000052783696 174394238 /nfs/dbraw/zinc/39/42/38/174394238.db2.gz GMSIYHVGAIORAG-SSDOTTSWSA-N -1 0 239.231 -0.304 10 0 BBAERM COCC[C@@H](NC(=O)C1=COCCO1)C(=O)[O-] ZINC000052784079 174393174 /nfs/dbraw/zinc/39/31/74/174393174.db2.gz YCHPDFIVGFASCG-SSDOTTSWSA-N -1 0 245.231 -0.520 10 0 BBAERM COCC[C@H](NC(=O)CN(C)C(C)=O)C(=O)[O-] ZINC000052784190 174415578 /nfs/dbraw/zinc/41/55/78/174415578.db2.gz XDJZSSJQQQSOJW-QMMMGPOBSA-N -1 0 246.263 -0.929 10 0 BBAERM COCC[C@@H](NC(=O)CN(C)C(C)=O)C(=O)[O-] ZINC000052784191 174392989 /nfs/dbraw/zinc/39/29/89/174392989.db2.gz XDJZSSJQQQSOJW-MRVPVSSYSA-N -1 0 246.263 -0.929 10 0 BBAERM COCC[C@H](NC(=O)CCNC(C)=O)C(=O)[O-] ZINC000052784502 174415923 /nfs/dbraw/zinc/41/59/23/174415923.db2.gz MHRNOTGDFOKLLC-QMMMGPOBSA-N -1 0 246.263 -0.882 10 0 BBAERM COCC[C@@H](NC(=O)CCNC(C)=O)C(=O)[O-] ZINC000052784503 174393256 /nfs/dbraw/zinc/39/32/56/174393256.db2.gz MHRNOTGDFOKLLC-MRVPVSSYSA-N -1 0 246.263 -0.882 10 0 BBAERM COCC[C@@H](NC(=O)c1cnsn1)C(=O)[O-] ZINC000052785059 174393630 /nfs/dbraw/zinc/39/36/30/174393630.db2.gz OQUSCNAUOGYAQS-RXMQYKEDSA-N -1 0 245.260 -0.242 10 0 BBAERM COCC[C@H](NC(=O)N1CCOCC1)C(=O)[O-] ZINC000052786736 322854830 /nfs/dbraw/zinc/85/48/30/322854830.db2.gz FJIRSOIJVGWZKZ-QMMMGPOBSA-N -1 0 246.263 -0.482 10 0 BBAERM COCC[C@@H](NC(=O)N1CCOCC1)C(=O)[O-] ZINC000052786737 384722232 /nfs/dbraw/zinc/72/22/32/384722232.db2.gz FJIRSOIJVGWZKZ-MRVPVSSYSA-N -1 0 246.263 -0.482 10 0 BBAERM COCC[C@@H](NC(=O)N[C@@H](C)COC)C(=O)[O-] ZINC000052786835 174392740 /nfs/dbraw/zinc/39/27/40/174392740.db2.gz XXVAYOAGUVBGDJ-JGVFFNPUSA-N -1 0 248.279 -0.190 10 0 BBAERM COCC[C@@H](NC(=O)N[C@H](C)COC)C(=O)[O-] ZINC000052786836 174393330 /nfs/dbraw/zinc/39/33/30/174393330.db2.gz XXVAYOAGUVBGDJ-HTQZYQBOSA-N -1 0 248.279 -0.190 10 0 BBAERM CS(=O)(=O)Cc1noc([C@@H]2C[C@@H]2C(=O)[O-])n1 ZINC000052788552 175426149 /nfs/dbraw/zinc/42/61/49/175426149.db2.gz FBFPAVYSCRSCCN-UHNVWZDZSA-N -1 0 246.244 -0.198 10 0 BBAERM CS(=O)(=O)Cc1nc(C(=O)[O-])c[nH]1 ZINC000052789463 175425726 /nfs/dbraw/zinc/42/57/26/175425726.db2.gz GTZUTCNPIQWCOW-UHFFFAOYSA-N -1 0 204.207 -0.348 10 0 BBAERM CN1CCN(CCn2cc(C(=O)[O-])nn2)C1=O ZINC000052885494 173081582 /nfs/dbraw/zinc/08/15/82/173081582.db2.gz RRPDSRKZUPONTM-UHFFFAOYSA-N -1 0 239.235 -0.656 10 0 BBAERM CN1CCN(C[C@@H]2CC[C@H](C(=O)[O-])O2)C1=O ZINC000052885516 173084229 /nfs/dbraw/zinc/08/42/29/173084229.db2.gz IGFQKYFXMIBBGK-JGVFFNPUSA-N -1 0 228.248 -0.014 10 0 BBAERM CN1CCN(C[C@H]2CC[C@H](C(=O)[O-])O2)C1=O ZINC000052885517 173085740 /nfs/dbraw/zinc/08/57/40/173085740.db2.gz IGFQKYFXMIBBGK-HTQZYQBOSA-N -1 0 228.248 -0.014 10 0 BBAERM CN1CCN(C[C@@H]2CC[C@@H](C(=O)[O-])O2)C1=O ZINC000052885518 173085555 /nfs/dbraw/zinc/08/55/55/173085555.db2.gz IGFQKYFXMIBBGK-YUMQZZPRSA-N -1 0 228.248 -0.014 10 0 BBAERM CN1CCN(C[C@H]2CC[C@@H](C(=O)[O-])O2)C1=O ZINC000052885519 173085182 /nfs/dbraw/zinc/08/51/82/173085182.db2.gz IGFQKYFXMIBBGK-SFYZADRCSA-N -1 0 228.248 -0.014 10 0 BBAERM COCCc1nc(C)c(C(=O)[O-])c(=O)[nH]1 ZINC000053731452 174425627 /nfs/dbraw/zinc/42/56/27/174425627.db2.gz UKDMFSUBFZSOAO-UHFFFAOYSA-N -1 0 212.205 -0.035 10 0 BBAERM NC(=[NH2+])SC[C@H](CC(=O)[O-])C(=O)[O-] ZINC000053993802 358960284 /nfs/dbraw/zinc/96/02/84/358960284.db2.gz UIMLTVFAJNICFZ-VKHMYHEASA-N -1 0 206.223 -0.211 10 0 BBAERM NC(=[NH2+])SC[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000053993803 358960453 /nfs/dbraw/zinc/96/04/53/358960453.db2.gz UIMLTVFAJNICFZ-GSVOUGTGSA-N -1 0 206.223 -0.211 10 0 BBAERM CC(C)NC(=O)CC[S@@](=O)CC(=O)[O-] ZINC000054048948 167045408 /nfs/dbraw/zinc/04/54/08/167045408.db2.gz DXSURUXSGIZGBX-AWEZNQCLSA-N -1 0 221.278 -0.266 10 0 BBAERM CC(C)NC(=O)CC[S@](=O)CC(=O)[O-] ZINC000054048949 167046331 /nfs/dbraw/zinc/04/63/31/167046331.db2.gz DXSURUXSGIZGBX-CQSZACIVSA-N -1 0 221.278 -0.266 10 0 BBAERM C[C@H](C(=O)[O-])N(C)C(=O)c1c[nH]c(=O)[nH]1 ZINC000054051287 176582814 /nfs/dbraw/zinc/58/28/14/176582814.db2.gz YYEAUEYIKPIJHT-SCSAIBSYSA-N -1 0 213.193 -0.752 10 0 BBAERM C[C@@H](C(=O)[O-])N(C)S(=O)(=O)C(F)F ZINC000054053431 175624166 /nfs/dbraw/zinc/62/41/66/175624166.db2.gz PBNSXUUMASUACE-VKHMYHEASA-N -1 0 217.193 -0.056 10 0 BBAERM CNC(=O)CN(C)C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054054427 173265027 /nfs/dbraw/zinc/26/50/27/173265027.db2.gz BZAPKROULIKTPU-LURJTMIESA-N -1 0 231.252 -0.811 10 0 BBAERM CNC(=O)CN(C)C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054054428 173264734 /nfs/dbraw/zinc/26/47/34/173264734.db2.gz BZAPKROULIKTPU-ZCFIWIBFSA-N -1 0 231.252 -0.811 10 0 BBAERM C[C@H](C(=O)[O-])N(C)C(=O)N1CCC[C@@H]1CO ZINC000054055100 176581917 /nfs/dbraw/zinc/58/19/17/176581917.db2.gz OLFBKRHVBMUQSY-HTQZYQBOSA-N -1 0 230.264 -0.032 10 0 BBAERM C[C@@H](C(=O)[O-])N(C)C(=O)N1CCC[C@H]1CO ZINC000054055101 175623087 /nfs/dbraw/zinc/62/30/87/175623087.db2.gz OLFBKRHVBMUQSY-YUMQZZPRSA-N -1 0 230.264 -0.032 10 0 BBAERM C[C@H](C(=O)[O-])N(C)C(=O)N1CCC[C@H]1CO ZINC000054055102 176581668 /nfs/dbraw/zinc/58/16/68/176581668.db2.gz OLFBKRHVBMUQSY-SFYZADRCSA-N -1 0 230.264 -0.032 10 0 BBAERM C[C@H](C(=O)[O-])N(C)C(=O)N1CCC[C@H](O)C1 ZINC000054055170 176581513 /nfs/dbraw/zinc/58/15/13/176581513.db2.gz GOGWLCVESRJDLI-SFYZADRCSA-N -1 0 230.264 -0.032 10 0 BBAERM CNC(=O)[C@H](C)NC(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054055247 173301797 /nfs/dbraw/zinc/30/17/97/173301797.db2.gz GNGICODIEWMTMW-WDSKDSINSA-N -1 0 231.252 -0.765 10 0 BBAERM CNC(=O)[C@@H](C)NC(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054055248 173294722 /nfs/dbraw/zinc/29/47/22/173294722.db2.gz GNGICODIEWMTMW-RITPCOANSA-N -1 0 231.252 -0.765 10 0 BBAERM CNC(=O)[C@H](C)NC(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054055249 173301707 /nfs/dbraw/zinc/30/17/07/173301707.db2.gz GNGICODIEWMTMW-NTSWFWBYSA-N -1 0 231.252 -0.765 10 0 BBAERM CNC(=O)[C@@H](C)NC(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054055250 173294587 /nfs/dbraw/zinc/29/45/87/173294587.db2.gz GNGICODIEWMTMW-PHDIDXHHSA-N -1 0 231.252 -0.765 10 0 BBAERM CCNC(=O)[C@@H](C)NC(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054055311 170086296 /nfs/dbraw/zinc/08/62/96/170086296.db2.gz VVTWQDCNJUOUOH-RQJHMYQMSA-N -1 0 245.279 -0.375 10 0 BBAERM CCNC(=O)[C@H](C)NC(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054055312 170093195 /nfs/dbraw/zinc/09/31/95/170093195.db2.gz VVTWQDCNJUOUOH-BQBZGAKWSA-N -1 0 245.279 -0.375 10 0 BBAERM CCNC(=O)[C@@H](C)NC(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054055313 170085858 /nfs/dbraw/zinc/08/58/58/170085858.db2.gz VVTWQDCNJUOUOH-RNFRBKRXSA-N -1 0 245.279 -0.375 10 0 BBAERM CCNC(=O)[C@H](C)NC(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054055314 170093286 /nfs/dbraw/zinc/09/32/86/170093286.db2.gz VVTWQDCNJUOUOH-NKWVEPMBSA-N -1 0 245.279 -0.375 10 0 BBAERM CC(C)N(CC(N)=O)C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054055542 188300931 /nfs/dbraw/zinc/30/09/31/188300931.db2.gz PXJKUPPJYMPPCV-ZETCQYMHSA-N -1 0 245.279 -0.293 10 0 BBAERM CC(C)N(CC(N)=O)C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054055543 188483474 /nfs/dbraw/zinc/48/34/74/188483474.db2.gz PXJKUPPJYMPPCV-SSDOTTSWSA-N -1 0 245.279 -0.293 10 0 BBAERM CNC(=O)NC(=O)[C@H](C)N(C)[C@@H](C)C(=O)[O-] ZINC000054068333 173288281 /nfs/dbraw/zinc/28/82/81/173288281.db2.gz UBYPUSDERVMVHG-WDSKDSINSA-N -1 0 231.252 -0.765 10 0 BBAERM CNC(=O)NC(=O)[C@@H](C)N(C)[C@@H](C)C(=O)[O-] ZINC000054068335 173287818 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